GENERAL INFO

Title: 000007264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4572
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: -401.601567816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7237 -0.1089 0.0108 0.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4383 -40.6218 -58.8255 -2.0434 0.0566 -0.5621

JOB |

Energies

Energy Value Units
SCF Done: -401.601564367 Eh
Zero-point correction 0.145659 Eh
Thermal correction to Energy 0.154747 Eh
Thermal correction to Enthalpy 0.155691 Eh
Thermal correction to Gibbs Free Energy 0.111874 Eh
Sum of electronic and zero-point Energies -401.455906 Eh
Sum of electronic and thermal Energies -401.446818 Eh
Sum of electronic and thermal Enthalpies -401.445874 Eh
Sum of electronic and thermal Free Energies -401.489690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7231 0.1131 0.0042 0.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4351 -40.6333 -58.8426 -2.1032 -0.0427 0.0108

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