GENERAL INFO

Title: 000007677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 2 O 1
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: -421.165360430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6613 -1.1205 -1.6535 2.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7809 -52.6118 -58.5299 -4.2879 -2.8000 0.2426

JOB |

Energies

Energy Value Units
SCF Done: -421.165342491 Eh
Zero-point correction 0.203236 Eh
Thermal correction to Energy 0.212966 Eh
Thermal correction to Enthalpy 0.213910 Eh
Thermal correction to Gibbs Free Energy 0.168069 Eh
Sum of electronic and zero-point Energies -420.962107 Eh
Sum of electronic and thermal Energies -420.952377 Eh
Sum of electronic and thermal Enthalpies -420.951433 Eh
Sum of electronic and thermal Free Energies -420.997274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6618 1.0386 1.7059 2.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7444 -52.6553 -58.5214 4.1256 2.8928 0.4747

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