GENERAL INFO

Title: 000229842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO2
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: -480.351149302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9281 -1.5244 -1.6109 2.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8718 -65.2407 -58.5488 2.1478 -7.4452 -5.1940

JOB |

Energies

Energy Value Units
SCF Done: -480.351147183 Eh
Zero-point correction 0.216874 Eh
Thermal correction to Energy 0.229284 Eh
Thermal correction to Enthalpy 0.230228 Eh
Thermal correction to Gibbs Free Energy 0.177745 Eh
Sum of electronic and zero-point Energies -480.134273 Eh
Sum of electronic and thermal Energies -480.121863 Eh
Sum of electronic and thermal Enthalpies -480.120919 Eh
Sum of electronic and thermal Free Energies -480.173402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0629 1.4854 -1.5637 2.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0272 -64.7699 -60.5555 2.4354 7.1904 5.0553

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