GENERAL INFO

Title: 000094777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 3
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: -859.934703737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0495 -3.2786 0.1482 3.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0924 -98.8462 -117.4770 19.3777 -1.7408 -0.8515

JOB |

Energies

Energy Value Units
SCF Done: -859.934714202 Eh
Zero-point correction 0.267798 Eh
Thermal correction to Energy 0.285084 Eh
Thermal correction to Enthalpy 0.286028 Eh
Thermal correction to Gibbs Free Energy 0.221659 Eh
Sum of electronic and zero-point Energies -859.666916 Eh
Sum of electronic and thermal Energies -859.649631 Eh
Sum of electronic and thermal Enthalpies -859.648686 Eh
Sum of electronic and thermal Free Energies -859.713056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0980 3.2511 0.0212 3.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0090 -99.6051 -117.5463 19.3824 -0.0408 0.0056

Report data Creative Commons License
This HTML file Creative Commons License