GENERAL INFO

Title: 000091647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58961
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: -534.339844666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3535 3.4245 3.3362 4.9688

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2697 -80.2545 -66.6141 5.3800 2.6614 1.1109

JOB |

Energies

Energy Value Units
SCF Done: -534.339859287 Eh
Zero-point correction 0.206972 Eh
Thermal correction to Energy 0.220586 Eh
Thermal correction to Enthalpy 0.221530 Eh
Thermal correction to Gibbs Free Energy 0.165000 Eh
Sum of electronic and zero-point Energies -534.132888 Eh
Sum of electronic and thermal Energies -534.119273 Eh
Sum of electronic and thermal Enthalpies -534.118329 Eh
Sum of electronic and thermal Free Energies -534.174859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1341 -3.1510 3.6708 4.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1129 -79.1697 -67.3382 7.4411 -3.2702 0.5129

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