GENERAL INFO

Title: 000153501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -648.478259952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5423 -6.1746 -1.7174 7.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9951 -88.4391 -85.4411 -10.6002 -2.4823 -1.4488

JOB |

Energies

Energy Value Units
SCF Done: -648.478240698 Eh
Zero-point correction 0.225984 Eh
Thermal correction to Energy 0.239105 Eh
Thermal correction to Enthalpy 0.240050 Eh
Thermal correction to Gibbs Free Energy 0.187028 Eh
Sum of electronic and zero-point Energies -648.252256 Eh
Sum of electronic and thermal Energies -648.239135 Eh
Sum of electronic and thermal Enthalpies -648.238191 Eh
Sum of electronic and thermal Free Energies -648.291212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6167 -6.3551 0.0099 7.8550

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4547 -88.2167 -84.9347 11.7013 -0.0038 0.0106

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