GENERAL INFO

Title: 000274155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O
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: -610.299627140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7834 2.7472 -0.0002 3.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2892 -76.5216 -84.2995 -4.1527 0.0007 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -610.299617726 Eh
Zero-point correction 0.206550 Eh
Thermal correction to Energy 0.219579 Eh
Thermal correction to Enthalpy 0.220523 Eh
Thermal correction to Gibbs Free Energy 0.167206 Eh
Sum of electronic and zero-point Energies -610.093068 Eh
Sum of electronic and thermal Energies -610.080039 Eh
Sum of electronic and thermal Enthalpies -610.079094 Eh
Sum of electronic and thermal Free Energies -610.132412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8974 2.6697 -0.0002 3.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9202 -76.7265 -84.2990 -3.9039 0.0004 -0.0008

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