GENERAL INFO

Title: 000232233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
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: -734.264204877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1828 1.0012 1.9774 2.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4021 -101.6944 -102.1262 -0.7788 -2.3941 -2.1133

JOB |

Energies

Energy Value Units
SCF Done: -734.264215161 Eh
Zero-point correction 0.334888 Eh
Thermal correction to Energy 0.352304 Eh
Thermal correction to Enthalpy 0.353248 Eh
Thermal correction to Gibbs Free Energy 0.291476 Eh
Sum of electronic and zero-point Energies -733.929328 Eh
Sum of electronic and thermal Energies -733.911911 Eh
Sum of electronic and thermal Enthalpies -733.910967 Eh
Sum of electronic and thermal Free Energies -733.972739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1627 1.0557 -1.9506 2.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5095 -101.8343 -101.9307 0.6768 -2.1287 2.1353

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