GENERAL INFO

Title: 000021095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 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: -572.258044985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3851 2.0301 -1.2230 4.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6371 -72.6026 -71.4844 8.1924 -0.3478 4.1869

JOB |

Energies

Energy Value Units
SCF Done: -572.258094911 Eh
Zero-point correction 0.203967 Eh
Thermal correction to Energy 0.215791 Eh
Thermal correction to Enthalpy 0.216735 Eh
Thermal correction to Gibbs Free Energy 0.165673 Eh
Sum of electronic and zero-point Energies -572.054128 Eh
Sum of electronic and thermal Energies -572.042304 Eh
Sum of electronic and thermal Enthalpies -572.041360 Eh
Sum of electronic and thermal Free Energies -572.092422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1187 -2.3516 -1.3492 4.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1165 -74.4976 -71.8529 9.1530 0.3587 -4.6053

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