GENERAL INFO

Title: 000013017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -403.998480598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7798 1.7554 1.7338 4.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1128 -55.3114 -51.5697 3.9414 5.4124 0.8699

JOB |

Energies

Energy Value Units
SCF Done: -403.998501158 Eh
Zero-point correction 0.193568 Eh
Thermal correction to Energy 0.202399 Eh
Thermal correction to Enthalpy 0.203343 Eh
Thermal correction to Gibbs Free Energy 0.159665 Eh
Sum of electronic and zero-point Energies -403.804933 Eh
Sum of electronic and thermal Energies -403.796103 Eh
Sum of electronic and thermal Enthalpies -403.795158 Eh
Sum of electronic and thermal Free Energies -403.838836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8197 -1.6917 -1.7096 4.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6995 -54.8754 -51.8601 -3.7271 -5.6015 1.1650

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