GENERAL INFO

Title: 000016768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -534.448866914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1427 -0.0409 7.2171 7.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6111 -66.8630 -69.3241 -0.0004 12.5841 0.1517

JOB |

Energies

Energy Value Units
SCF Done: -534.448865028 Eh
Zero-point correction 0.210104 Eh
Thermal correction to Energy 0.222693 Eh
Thermal correction to Enthalpy 0.223637 Eh
Thermal correction to Gibbs Free Energy 0.170864 Eh
Sum of electronic and zero-point Energies -534.238761 Eh
Sum of electronic and thermal Energies -534.226172 Eh
Sum of electronic and thermal Enthalpies -534.225228 Eh
Sum of electronic and thermal Free Energies -534.278001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0149 -0.0024 -7.2540 7.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3805 -66.8624 -70.3831 0.0079 12.9447 0.0073

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