GENERAL INFO

Title: 000037263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 2
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: -647.414202448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6533 -2.4834 1.3240 2.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5064 -89.9174 -85.5985 -1.8451 -2.4482 1.5071

JOB |

Energies

Energy Value Units
SCF Done: -647.414202907 Eh
Zero-point correction 0.207800 Eh
Thermal correction to Energy 0.220709 Eh
Thermal correction to Enthalpy 0.221654 Eh
Thermal correction to Gibbs Free Energy 0.169128 Eh
Sum of electronic and zero-point Energies -647.206403 Eh
Sum of electronic and thermal Energies -647.193493 Eh
Sum of electronic and thermal Enthalpies -647.192549 Eh
Sum of electronic and thermal Free Energies -647.245075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6341 -2.4847 -1.3310 2.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5870 -89.8090 -85.4745 2.7208 -2.9343 -1.5830

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