GENERAL INFO

Title: 000194096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115622
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: -648.586694807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3253 -0.2613 -2.4603 2.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3065 -83.8840 -88.5511 -8.1810 -1.7787 2.9487

JOB |

Energies

Energy Value Units
SCF Done: -648.586688311 Eh
Zero-point correction 0.229556 Eh
Thermal correction to Energy 0.243678 Eh
Thermal correction to Enthalpy 0.244622 Eh
Thermal correction to Gibbs Free Energy 0.186656 Eh
Sum of electronic and zero-point Energies -648.357132 Eh
Sum of electronic and thermal Energies -648.343010 Eh
Sum of electronic and thermal Enthalpies -648.342066 Eh
Sum of electronic and thermal Free Energies -648.400032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9679 -2.6331 -0.0983 2.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4493 -88.0888 -85.5012 -0.9626 8.1824 -1.6672

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