GENERAL INFO

Title: 000232119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO2
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: -518.410536000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0808 -1.1878 -1.9450 2.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7623 -67.9164 -68.1101 3.5710 6.2401 -1.2556

JOB |

Energies

Energy Value Units
SCF Done: -518.410481093 Eh
Zero-point correction 0.225314 Eh
Thermal correction to Energy 0.237036 Eh
Thermal correction to Enthalpy 0.237980 Eh
Thermal correction to Gibbs Free Energy 0.187033 Eh
Sum of electronic and zero-point Energies -518.185167 Eh
Sum of electronic and thermal Energies -518.173445 Eh
Sum of electronic and thermal Enthalpies -518.172501 Eh
Sum of electronic and thermal Free Energies -518.223448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1530 -1.4640 -1.7417 2.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3343 -68.4218 -68.2557 3.9957 5.3507 -1.5303

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