GENERAL INFO

Title: 000148189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80406
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: -806.963541828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0018 1.8279 0.2143 3.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2850 -112.6392 -103.4459 -13.1341 -1.2095 -3.4217

JOB |

Energies

Energy Value Units
SCF Done: -806.963536989 Eh
Zero-point correction 0.292418 Eh
Thermal correction to Energy 0.310535 Eh
Thermal correction to Enthalpy 0.311479 Eh
Thermal correction to Gibbs Free Energy 0.247745 Eh
Sum of electronic and zero-point Energies -806.671119 Eh
Sum of electronic and thermal Energies -806.653002 Eh
Sum of electronic and thermal Enthalpies -806.652058 Eh
Sum of electronic and thermal Free Energies -806.715792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0018 1.8246 0.2412 3.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1982 -112.8536 -103.4518 -13.2504 -1.2992 -3.6185

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