GENERAL INFO

Title: 000178984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104218
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: -534.334948329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9352 2.3919 -4.2963 6.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9301 -63.7669 -66.8486 6.8886 -1.3223 5.9711

JOB |

Energies

Energy Value Units
SCF Done: -534.334949970 Eh
Zero-point correction 0.212200 Eh
Thermal correction to Energy 0.223313 Eh
Thermal correction to Enthalpy 0.224257 Eh
Thermal correction to Gibbs Free Energy 0.175495 Eh
Sum of electronic and zero-point Energies -534.122750 Eh
Sum of electronic and thermal Energies -534.111637 Eh
Sum of electronic and thermal Enthalpies -534.110693 Eh
Sum of electronic and thermal Free Energies -534.159455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7120 2.5369 4.4103 6.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2888 -64.4288 -67.5601 -7.5666 -1.5668 -6.2148

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