GENERAL INFO

Title: 000031784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 2
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: -630.145377743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5682 -2.5969 -0.1002 3.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8370 -79.7177 -85.6610 5.2500 1.3943 0.4704

JOB |

Energies

Energy Value Units
SCF Done: -630.145378505 Eh
Zero-point correction 0.194531 Eh
Thermal correction to Energy 0.207687 Eh
Thermal correction to Enthalpy 0.208632 Eh
Thermal correction to Gibbs Free Energy 0.153741 Eh
Sum of electronic and zero-point Energies -629.950847 Eh
Sum of electronic and thermal Energies -629.937691 Eh
Sum of electronic and thermal Enthalpies -629.936747 Eh
Sum of electronic and thermal Free Energies -629.991638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5441 -2.6223 0.0008 3.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0581 -80.0364 -85.7300 -5.3784 -0.0111 0.0026

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