GENERAL INFO

Title: 000012773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10559
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: -475.511708195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8429 -4.8908 0.7702 6.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2205 -55.0984 -62.5427 16.0481 -1.6612 0.3240

JOB |

Energies

Energy Value Units
SCF Done: -475.511708435 Eh
Zero-point correction 0.127962 Eh
Thermal correction to Energy 0.136899 Eh
Thermal correction to Enthalpy 0.137843 Eh
Thermal correction to Gibbs Free Energy 0.094151 Eh
Sum of electronic and zero-point Energies -475.383746 Eh
Sum of electronic and thermal Energies -475.374809 Eh
Sum of electronic and thermal Enthalpies -475.373865 Eh
Sum of electronic and thermal Free Energies -475.417557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7066 5.0811 0.0056 6.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3118 -55.9540 -62.3547 -15.7182 0.0279 -0.0046

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