GENERAL INFO

Title: 000182572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1051.51276761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5021 -2.9903 -1.3952 5.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7870 -140.8749 -132.2277 -15.8757 -2.2095 -1.9624

JOB |

Energies

Energy Value Units
SCF Done: -1051.51276359 Eh
Zero-point correction 0.335346 Eh
Thermal correction to Energy 0.354429 Eh
Thermal correction to Enthalpy 0.355373 Eh
Thermal correction to Gibbs Free Energy 0.289198 Eh
Sum of electronic and zero-point Energies -1051.177418 Eh
Sum of electronic and thermal Energies -1051.158335 Eh
Sum of electronic and thermal Enthalpies -1051.157391 Eh
Sum of electronic and thermal Free Energies -1051.223565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4446 -3.1133 1.3083 5.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4808 -141.3478 -132.1740 15.0266 -2.6683 1.6910

Report data Creative Commons License
This HTML file Creative Commons License