GENERAL INFO

Title: 000293053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O2
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: -647.365491658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3720 0.7075 0.1883 1.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9182 -75.0241 -85.0999 -0.2594 1.3901 2.1491

JOB |

Energies

Energy Value Units
SCF Done: -647.365497306 Eh
Zero-point correction 0.207024 Eh
Thermal correction to Energy 0.220216 Eh
Thermal correction to Enthalpy 0.221160 Eh
Thermal correction to Gibbs Free Energy 0.167027 Eh
Sum of electronic and zero-point Energies -647.158473 Eh
Sum of electronic and thermal Energies -647.145282 Eh
Sum of electronic and thermal Enthalpies -647.144337 Eh
Sum of electronic and thermal Free Energies -647.198470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3636 -0.7474 0.0031 1.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9686 -74.4911 -85.5995 -0.3239 0.0016 -0.0134

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