GENERAL INFO

Title: 000243780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O2
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: -502.339024131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7090 -0.8045 1.4157 1.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2089 -69.5429 -69.9535 -2.7101 -4.7751 3.1424

JOB |

Energies

Energy Value Units
SCF Done: -502.339018273 Eh
Zero-point correction 0.231778 Eh
Thermal correction to Energy 0.245412 Eh
Thermal correction to Enthalpy 0.246356 Eh
Thermal correction to Gibbs Free Energy 0.190842 Eh
Sum of electronic and zero-point Energies -502.107241 Eh
Sum of electronic and thermal Energies -502.093606 Eh
Sum of electronic and thermal Enthalpies -502.092662 Eh
Sum of electronic and thermal Free Energies -502.148176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7087 -1.3449 -0.9184 1.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1820 -71.8465 -68.5994 -0.5292 -4.4182 -2.0769

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