GENERAL INFO

Title: 000125106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76964
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: -808.205663576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0016 -1.5971 -1.7683 5.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0278 -103.8698 -107.0769 -6.8570 3.7161 -1.5593

JOB |

Energies

Energy Value Units
SCF Done: -808.205615906 Eh
Zero-point correction 0.318915 Eh
Thermal correction to Energy 0.335904 Eh
Thermal correction to Enthalpy 0.336848 Eh
Thermal correction to Gibbs Free Energy 0.275803 Eh
Sum of electronic and zero-point Energies -807.886701 Eh
Sum of electronic and thermal Energies -807.869712 Eh
Sum of electronic and thermal Enthalpies -807.868768 Eh
Sum of electronic and thermal Free Energies -807.929813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9979 1.6631 -1.7170 5.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1259 -104.0042 -107.1152 -7.2621 -4.0059 1.3151

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