GENERAL INFO

Title: 000190451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -807.022549378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9870 2.2476 3.4946 5.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0910 -106.9614 -109.1510 -13.5618 5.5046 -1.6343

JOB |

Energies

Energy Value Units
SCF Done: -807.022491471 Eh
Zero-point correction 0.296939 Eh
Thermal correction to Energy 0.313061 Eh
Thermal correction to Enthalpy 0.314005 Eh
Thermal correction to Gibbs Free Energy 0.254715 Eh
Sum of electronic and zero-point Energies -806.725553 Eh
Sum of electronic and thermal Energies -806.709431 Eh
Sum of electronic and thermal Enthalpies -806.708486 Eh
Sum of electronic and thermal Free Energies -806.767776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0234 -2.4213 -3.3444 5.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1425 -107.0384 -108.9908 13.7214 -5.5899 -1.6475

Report data Creative Commons License
This HTML file Creative Commons License