GENERAL INFO

Title: 000192695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114519
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: -534.453544837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4298 -0.3157 -0.3893 3.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1710 -64.5655 -69.6779 -4.2159 12.0845 2.2312

JOB |

Energies

Energy Value Units
SCF Done: -534.453547219 Eh
Zero-point correction 0.210286 Eh
Thermal correction to Energy 0.223693 Eh
Thermal correction to Enthalpy 0.224637 Eh
Thermal correction to Gibbs Free Energy 0.170334 Eh
Sum of electronic and zero-point Energies -534.243261 Eh
Sum of electronic and thermal Energies -534.229854 Eh
Sum of electronic and thermal Enthalpies -534.228910 Eh
Sum of electronic and thermal Free Energies -534.283213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4639 -0.0860 -0.0911 3.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4707 -67.3695 -68.7825 -9.0962 8.0765 4.3725

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