GENERAL INFO

Title: 000012165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 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: -365.697569144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9118 -0.4428 -0.0318 1.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8512 -48.7764 -59.6551 -1.2501 -0.3771 0.1713

JOB |

Energies

Energy Value Units
SCF Done: -365.697566062 Eh
Zero-point correction 0.169348 Eh
Thermal correction to Energy 0.178848 Eh
Thermal correction to Enthalpy 0.179792 Eh
Thermal correction to Gibbs Free Energy 0.134264 Eh
Sum of electronic and zero-point Energies -365.528218 Eh
Sum of electronic and thermal Energies -365.518718 Eh
Sum of electronic and thermal Enthalpies -365.517774 Eh
Sum of electronic and thermal Free Energies -365.563302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9090 0.4560 -0.0029 1.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0539 -48.7485 -59.6645 1.2892 -0.0183 -0.0097

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