GENERAL INFO

Title: 000093359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 3
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: -808.157883883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7569 -0.0498 -0.1311 0.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0007 -96.0800 -109.4090 -4.5995 4.2342 -2.5844

JOB |

Energies

Energy Value Units
SCF Done: -808.157853019 Eh
Zero-point correction 0.319070 Eh
Thermal correction to Energy 0.335728 Eh
Thermal correction to Enthalpy 0.336672 Eh
Thermal correction to Gibbs Free Energy 0.272016 Eh
Sum of electronic and zero-point Energies -807.838783 Eh
Sum of electronic and thermal Energies -807.822125 Eh
Sum of electronic and thermal Enthalpies -807.821181 Eh
Sum of electronic and thermal Free Energies -807.885837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7500 0.0995 0.1409 0.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4644 -96.7545 -109.2393 5.2174 -4.4626 -2.4963

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