GENERAL INFO

Title: 000020899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -899.328684154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0901 4.8335 -1.0780 5.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3014 -112.8171 -112.1329 15.4044 0.9808 1.2316

JOB |

Energies

Energy Value Units
SCF Done: -899.328690247 Eh
Zero-point correction 0.305696 Eh
Thermal correction to Energy 0.327506 Eh
Thermal correction to Enthalpy 0.328450 Eh
Thermal correction to Gibbs Free Energy 0.253198 Eh
Sum of electronic and zero-point Energies -899.022994 Eh
Sum of electronic and thermal Energies -899.001184 Eh
Sum of electronic and thermal Enthalpies -899.000240 Eh
Sum of electronic and thermal Free Energies -899.075493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0756 4.8621 -0.9718 5.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1346 -113.3184 -111.6609 15.2063 2.1529 0.5449

Report data Creative Commons License
This HTML file Creative Commons License