GENERAL INFO

Title: 000251812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154729
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: -480.332033051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0482 2.4813 -2.4428 5.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4293 -61.6866 -63.6120 1.0680 4.0886 0.4549

JOB |

Energies

Energy Value Units
SCF Done: -480.332035009 Eh
Zero-point correction 0.215978 Eh
Thermal correction to Energy 0.228443 Eh
Thermal correction to Enthalpy 0.229387 Eh
Thermal correction to Gibbs Free Energy 0.177409 Eh
Sum of electronic and zero-point Energies -480.116057 Eh
Sum of electronic and thermal Energies -480.103592 Eh
Sum of electronic and thermal Enthalpies -480.102648 Eh
Sum of electronic and thermal Free Energies -480.154626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1517 2.4709 2.2740 5.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5559 -62.2053 -63.4238 -0.6247 4.1043 -0.5699

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