GENERAL INFO

Title: 000074314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42272
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: -476.727711996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1996 -2.7316 0.0013 2.7388

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0558 -57.1224 -64.0823 2.5076 0.0133 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -476.727712630 Eh
Zero-point correction 0.150021 Eh
Thermal correction to Energy 0.160010 Eh
Thermal correction to Enthalpy 0.160954 Eh
Thermal correction to Gibbs Free Energy 0.115348 Eh
Sum of electronic and zero-point Energies -476.577691 Eh
Sum of electronic and thermal Energies -476.567703 Eh
Sum of electronic and thermal Enthalpies -476.566758 Eh
Sum of electronic and thermal Free Energies -476.612365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1866 -2.7325 -0.0013 2.7388

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0153 -57.3187 -64.0823 -2.2924 0.0133 -0.0002

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