GENERAL INFO

Title: 000025918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -477.913377868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4831 2.3350 1.1928 6.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5522 -61.3184 -58.2435 7.2887 2.9675 -1.2938

JOB |

Energies

Energy Value Units
SCF Done: -477.913384669 Eh
Zero-point correction 0.169059 Eh
Thermal correction to Energy 0.181027 Eh
Thermal correction to Enthalpy 0.181971 Eh
Thermal correction to Gibbs Free Energy 0.128251 Eh
Sum of electronic and zero-point Energies -477.744325 Eh
Sum of electronic and thermal Energies -477.732358 Eh
Sum of electronic and thermal Enthalpies -477.731414 Eh
Sum of electronic and thermal Free Energies -477.785134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4458 2.3878 -1.2576 6.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7713 -61.5433 -58.2976 -8.0613 3.4098 1.4185

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