GENERAL INFO

Title: 000035753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -476.756521839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5686 -0.0872 -0.4219 1.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9151 -70.3889 -58.1037 -8.5909 1.4153 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -476.756529284 Eh
Zero-point correction 0.148988 Eh
Thermal correction to Energy 0.159295 Eh
Thermal correction to Enthalpy 0.160239 Eh
Thermal correction to Gibbs Free Energy 0.112670 Eh
Sum of electronic and zero-point Energies -476.607541 Eh
Sum of electronic and thermal Energies -476.597234 Eh
Sum of electronic and thermal Enthalpies -476.596290 Eh
Sum of electronic and thermal Free Energies -476.643859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5633 -0.1443 0.4262 1.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2361 -70.9505 -58.1101 7.9218 1.5225 -0.1423

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