GENERAL INFO

Title: 000223262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O
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: -534.204457042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2784 -4.4831 1.3668 5.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7158 -65.2118 -74.3757 -10.1661 4.8125 1.3131

JOB |

Energies

Energy Value Units
SCF Done: -534.204471962 Eh
Zero-point correction 0.193779 Eh
Thermal correction to Energy 0.206759 Eh
Thermal correction to Enthalpy 0.207703 Eh
Thermal correction to Gibbs Free Energy 0.152503 Eh
Sum of electronic and zero-point Energies -534.010693 Eh
Sum of electronic and thermal Energies -533.997713 Eh
Sum of electronic and thermal Enthalpies -533.996768 Eh
Sum of electronic and thermal Free Energies -534.051969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1812 -4.5149 -1.4195 5.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2504 -66.0574 -74.1136 9.9787 5.0347 -0.9283

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