GENERAL INFO

Title: 000005497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 1
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: -573.431014433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2693 3.3594 0.3978 3.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7085 -80.5377 -82.3541 1.5570 10.9206 -2.8018

JOB |

Energies

Energy Value Units
SCF Done: -573.431008630 Eh
Zero-point correction 0.223809 Eh
Thermal correction to Energy 0.236272 Eh
Thermal correction to Enthalpy 0.237217 Eh
Thermal correction to Gibbs Free Energy 0.184232 Eh
Sum of electronic and zero-point Energies -573.207200 Eh
Sum of electronic and thermal Energies -573.194736 Eh
Sum of electronic and thermal Enthalpies -573.193792 Eh
Sum of electronic and thermal Free Energies -573.246776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4246 3.1928 -0.9119 3.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4510 -83.9175 -80.3834 4.1183 9.4642 -2.9280

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