GENERAL INFO

Title: 000192784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -480.329412695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9857 0.5022 -1.9724 2.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8959 -63.7515 -63.4509 -1.4785 -7.7469 2.5574

JOB |

Energies

Energy Value Units
SCF Done: -480.329352308 Eh
Zero-point correction 0.215288 Eh
Thermal correction to Energy 0.228173 Eh
Thermal correction to Enthalpy 0.229117 Eh
Thermal correction to Gibbs Free Energy 0.174588 Eh
Sum of electronic and zero-point Energies -480.114065 Eh
Sum of electronic and thermal Energies -480.101179 Eh
Sum of electronic and thermal Enthalpies -480.100235 Eh
Sum of electronic and thermal Free Energies -480.154764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0082 -2.0132 0.0301 2.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0151 -63.7541 -63.1684 7.4135 2.9258 1.9777

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