GENERAL INFO

Title: 000097957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62277
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: -480.282705104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5421 1.2927 1.3393 1.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2877 -55.3962 -63.4794 -3.2896 -3.5494 1.5476

JOB |

Energies

Energy Value Units
SCF Done: -480.282680827 Eh
Zero-point correction 0.218106 Eh
Thermal correction to Energy 0.229029 Eh
Thermal correction to Enthalpy 0.229973 Eh
Thermal correction to Gibbs Free Energy 0.181380 Eh
Sum of electronic and zero-point Energies -480.064575 Eh
Sum of electronic and thermal Energies -480.053652 Eh
Sum of electronic and thermal Enthalpies -480.052708 Eh
Sum of electronic and thermal Free Energies -480.101301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5915 -1.6828 0.7598 1.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0685 -55.6346 -63.5052 -4.7873 2.1317 1.7777

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