GENERAL INFO

Title: 000059708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -572.516623656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7426 0.8979 1.5886 3.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7187 -66.3590 -75.0358 2.1398 -11.3035 1.3229

JOB |

Energies

Energy Value Units
SCF Done: -572.516598738 Eh
Zero-point correction 0.219279 Eh
Thermal correction to Energy 0.231660 Eh
Thermal correction to Enthalpy 0.232604 Eh
Thermal correction to Gibbs Free Energy 0.180655 Eh
Sum of electronic and zero-point Energies -572.297320 Eh
Sum of electronic and thermal Energies -572.284939 Eh
Sum of electronic and thermal Enthalpies -572.283994 Eh
Sum of electronic and thermal Free Energies -572.335944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7936 1.6374 0.6057 3.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1299 -66.3880 -78.5160 -1.8438 -11.2444 -2.1131

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