GENERAL INFO

Title: 000226149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O
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: -655.528236618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4154 0.4466 0.8246 1.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3833 -91.5554 -91.3373 -2.7704 -1.0443 0.8274

JOB |

Energies

Energy Value Units
SCF Done: -655.528175625 Eh
Zero-point correction 0.264763 Eh
Thermal correction to Energy 0.279339 Eh
Thermal correction to Enthalpy 0.280283 Eh
Thermal correction to Gibbs Free Energy 0.222630 Eh
Sum of electronic and zero-point Energies -655.263413 Eh
Sum of electronic and thermal Energies -655.248837 Eh
Sum of electronic and thermal Enthalpies -655.247893 Eh
Sum of electronic and thermal Free Energies -655.305546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4198 0.4230 -0.8296 1.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3760 -91.6286 -91.2847 2.6581 -1.1635 -0.7173

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