GENERAL INFO

Title: 000092119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60235
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: -806.976994189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0084 -7.8725 -2.0241 9.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5200 -120.4482 -103.6335 8.6658 3.6111 -0.7627

JOB |

Energies

Energy Value Units
SCF Done: -806.976993508 Eh
Zero-point correction 0.296268 Eh
Thermal correction to Energy 0.312381 Eh
Thermal correction to Enthalpy 0.313325 Eh
Thermal correction to Gibbs Free Energy 0.254288 Eh
Sum of electronic and zero-point Energies -806.680726 Eh
Sum of electronic and thermal Energies -806.664613 Eh
Sum of electronic and thermal Enthalpies -806.663669 Eh
Sum of electronic and thermal Free Energies -806.722705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0647 7.8424 -2.0289 9.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7735 -121.3082 -103.4476 9.1160 -3.4746 0.5330

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