GENERAL INFO

Title: 000231938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139566
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: -518.300403207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2424 -0.3431 1.0954 1.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6606 -62.8970 -67.3119 5.5129 -2.1568 -1.4302

JOB |

Energies

Energy Value Units
SCF Done: -518.300420564 Eh
Zero-point correction 0.222835 Eh
Thermal correction to Energy 0.234829 Eh
Thermal correction to Enthalpy 0.235773 Eh
Thermal correction to Gibbs Free Energy 0.183146 Eh
Sum of electronic and zero-point Energies -518.077586 Eh
Sum of electronic and thermal Energies -518.065591 Eh
Sum of electronic and thermal Enthalpies -518.064647 Eh
Sum of electronic and thermal Free Energies -518.117274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2342 0.4156 1.0719 1.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7287 -62.6852 -67.4326 5.5296 1.7533 1.1433

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