GENERAL INFO

Title: 000274516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O2
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: -731.880700917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9494 0.0682 0.6092 1.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7466 -91.7693 -101.2759 -0.3127 6.7593 2.8177

JOB |

Energies

Energy Value Units
SCF Done: -731.880640548 Eh
Zero-point correction 0.291008 Eh
Thermal correction to Energy 0.307537 Eh
Thermal correction to Enthalpy 0.308481 Eh
Thermal correction to Gibbs Free Energy 0.245547 Eh
Sum of electronic and zero-point Energies -731.589633 Eh
Sum of electronic and thermal Energies -731.573104 Eh
Sum of electronic and thermal Enthalpies -731.572160 Eh
Sum of electronic and thermal Free Energies -731.635094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9439 0.1039 0.6126 1.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4418 -91.5634 -101.5421 0.0939 6.7205 2.3665

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