GENERAL INFO

Title: 000101676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 4
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: -883.367601144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6777 -0.3568 3.6218 4.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2208 -108.7907 -109.1218 -11.0335 3.7416 -0.3771

JOB |

Energies

Energy Value Units
SCF Done: -883.367606824 Eh
Zero-point correction 0.322383 Eh
Thermal correction to Energy 0.341020 Eh
Thermal correction to Enthalpy 0.341964 Eh
Thermal correction to Gibbs Free Energy 0.275892 Eh
Sum of electronic and zero-point Energies -883.045224 Eh
Sum of electronic and thermal Energies -883.026587 Eh
Sum of electronic and thermal Enthalpies -883.025643 Eh
Sum of electronic and thermal Free Energies -883.091715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6501 0.2932 3.6478 4.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0819 -109.8311 -109.4189 -13.2700 -2.9800 0.3614

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