GENERAL INFO

Title: 000010313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -475.506855843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1456 -2.2455 0.9091 3.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0384 -52.8254 -61.7315 -1.5891 0.7597 0.9578

JOB |

Energies

Energy Value Units
SCF Done: -475.506861561 Eh
Zero-point correction 0.127694 Eh
Thermal correction to Energy 0.136538 Eh
Thermal correction to Enthalpy 0.137482 Eh
Thermal correction to Gibbs Free Energy 0.093357 Eh
Sum of electronic and zero-point Energies -475.379167 Eh
Sum of electronic and thermal Energies -475.370324 Eh
Sum of electronic and thermal Enthalpies -475.369380 Eh
Sum of electronic and thermal Free Energies -475.413504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0830 -2.3491 -0.8605 3.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1025 -53.4085 -61.6708 1.7767 0.6326 -0.8944

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