GENERAL INFO

Title: 000072653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45778
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: -1051.65850200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4426 1.5626 -0.4299 8.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5071 -137.2937 -133.6091 -2.4682 -1.4150 0.2251

JOB |

Energies

Energy Value Units
SCF Done: -1051.65850100 Eh
Zero-point correction 0.336424 Eh
Thermal correction to Energy 0.356858 Eh
Thermal correction to Enthalpy 0.357802 Eh
Thermal correction to Gibbs Free Energy 0.285858 Eh
Sum of electronic and zero-point Energies -1051.322077 Eh
Sum of electronic and thermal Energies -1051.301643 Eh
Sum of electronic and thermal Enthalpies -1051.300699 Eh
Sum of electronic and thermal Free Energies -1051.372643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4647 -1.4928 -0.1612 8.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8367 -137.1536 -133.6323 -2.4473 1.2571 0.0084

Report data Creative Commons License
This HTML file Creative Commons License