GENERAL INFO

Title: 000025071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17761
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: -648.598725808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3861 -2.4541 0.3473 2.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3043 -80.3661 -87.5281 -7.1087 2.3783 -1.0139

JOB |

Energies

Energy Value Units
SCF Done: -648.598741894 Eh
Zero-point correction 0.227422 Eh
Thermal correction to Energy 0.242702 Eh
Thermal correction to Enthalpy 0.243646 Eh
Thermal correction to Gibbs Free Energy 0.184051 Eh
Sum of electronic and zero-point Energies -648.371320 Eh
Sum of electronic and thermal Energies -648.356040 Eh
Sum of electronic and thermal Enthalpies -648.355096 Eh
Sum of electronic and thermal Free Energies -648.414690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5123 2.4033 -0.0335 2.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9174 -79.1953 -87.7054 -8.7289 -0.1350 -0.0084

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