GENERAL INFO

Title: 000263001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167985
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: -655.530241877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7488 -0.8143 0.6822 1.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9727 -92.3281 -89.1942 0.6327 -3.4421 -1.1533

JOB |

Energies

Energy Value Units
SCF Done: -655.530288572 Eh
Zero-point correction 0.264245 Eh
Thermal correction to Energy 0.279211 Eh
Thermal correction to Enthalpy 0.280155 Eh
Thermal correction to Gibbs Free Energy 0.220049 Eh
Sum of electronic and zero-point Energies -655.266043 Eh
Sum of electronic and thermal Energies -655.251078 Eh
Sum of electronic and thermal Enthalpies -655.250134 Eh
Sum of electronic and thermal Free Energies -655.310240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7197 -0.7287 -0.8008 1.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6666 -92.4645 -89.1927 -0.5035 -3.4423 0.7905

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