GENERAL INFO

Title: 000017158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -475.915847093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5630 -1.5692 0.0420 6.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1203 -45.5565 -57.0216 7.4728 0.1283 -0.0224

JOB |

Energies

Energy Value Units
SCF Done: -475.915849037 Eh
Zero-point correction 0.141240 Eh
Thermal correction to Energy 0.150378 Eh
Thermal correction to Enthalpy 0.151322 Eh
Thermal correction to Gibbs Free Energy 0.105636 Eh
Sum of electronic and zero-point Energies -475.774609 Eh
Sum of electronic and thermal Energies -475.765471 Eh
Sum of electronic and thermal Enthalpies -475.764527 Eh
Sum of electronic and thermal Free Energies -475.810213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4644 -1.5610 0.0563 6.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1584 -45.7915 -57.0211 7.2840 0.1873 -0.0199

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