GENERAL INFO

Title: 000051009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -649.701121626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8560 3.3089 -0.7798 3.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0394 -78.0329 -84.8129 1.5422 9.7724 0.4950

JOB |

Energies

Energy Value Units
SCF Done: -649.701115412 Eh
Zero-point correction 0.249662 Eh
Thermal correction to Energy 0.264945 Eh
Thermal correction to Enthalpy 0.265889 Eh
Thermal correction to Gibbs Free Energy 0.206595 Eh
Sum of electronic and zero-point Energies -649.451453 Eh
Sum of electronic and thermal Energies -649.436171 Eh
Sum of electronic and thermal Enthalpies -649.435226 Eh
Sum of electronic and thermal Free Energies -649.494520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8672 -3.2434 -1.0094 3.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6721 -78.4152 -85.5502 2.7100 -8.9393 -0.1164

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