GENERAL INFO

Title: 000029908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 1
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: -655.520927584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5522 -0.6774 -1.0261 1.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9855 -96.6869 -89.3863 11.1892 -1.1700 -5.8145

JOB |

Energies

Energy Value Units
SCF Done: -655.520926880 Eh
Zero-point correction 0.266295 Eh
Thermal correction to Energy 0.280730 Eh
Thermal correction to Enthalpy 0.281674 Eh
Thermal correction to Gibbs Free Energy 0.223119 Eh
Sum of electronic and zero-point Energies -655.254632 Eh
Sum of electronic and thermal Energies -655.240197 Eh
Sum of electronic and thermal Enthalpies -655.239252 Eh
Sum of electronic and thermal Free Energies -655.297807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5504 -0.6869 1.0225 1.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6125 -96.6854 -89.4688 -10.9900 -1.2269 5.6723

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