GENERAL INFO

Title: 000097770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 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: -365.953045402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0243 -0.4310 3.8727 3.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4807 -48.2296 -51.6967 1.7921 6.7800 3.9272

JOB |

Energies

Energy Value Units
SCF Done: -365.953024213 Eh
Zero-point correction 0.184382 Eh
Thermal correction to Energy 0.194590 Eh
Thermal correction to Enthalpy 0.195534 Eh
Thermal correction to Gibbs Free Energy 0.148502 Eh
Sum of electronic and zero-point Energies -365.768643 Eh
Sum of electronic and thermal Energies -365.758434 Eh
Sum of electronic and thermal Enthalpies -365.757490 Eh
Sum of electronic and thermal Free Energies -365.804522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1824 -0.3593 -3.8760 3.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4479 -46.3759 -52.6021 -2.7472 -6.1593 3.7478

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