GENERAL INFO

Title: 000094206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 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: -441.080816370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7853 -1.3314 0.1066 2.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5282 -55.6470 -56.3661 -6.1238 -3.7833 2.3243

JOB |

Energies

Energy Value Units
SCF Done: -441.080796729 Eh
Zero-point correction 0.187423 Eh
Thermal correction to Energy 0.198864 Eh
Thermal correction to Enthalpy 0.199808 Eh
Thermal correction to Gibbs Free Energy 0.150404 Eh
Sum of electronic and zero-point Energies -440.893374 Eh
Sum of electronic and thermal Energies -440.881933 Eh
Sum of electronic and thermal Enthalpies -440.880989 Eh
Sum of electronic and thermal Free Energies -440.930393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7513 -0.0165 -1.3800 2.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6602 -55.7138 -56.5248 4.4594 5.7673 2.3498

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