GENERAL INFO

Title: 000007000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 1 O 1
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: -401.584619601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5211 -0.5737 0.0026 1.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1269 -43.3682 -58.8495 4.2172 -0.0002 -0.0094

JOB |

Energies

Energy Value Units
SCF Done: -401.584605355 Eh
Zero-point correction 0.146712 Eh
Thermal correction to Energy 0.155277 Eh
Thermal correction to Enthalpy 0.156221 Eh
Thermal correction to Gibbs Free Energy 0.113873 Eh
Sum of electronic and zero-point Energies -401.437893 Eh
Sum of electronic and thermal Energies -401.429328 Eh
Sum of electronic and thermal Enthalpies -401.428384 Eh
Sum of electronic and thermal Free Energies -401.470732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5310 0.5467 -0.0026 1.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5498 -43.2283 -58.8493 -4.2630 0.0003 -0.0093

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