GENERAL INFO

Title: 000288769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O
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: -808.954737094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4243 -3.5259 1.3638 4.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5210 -110.1446 -119.4787 2.0309 0.4843 4.8655

JOB |

Energies

Energy Value Units
SCF Done: -808.954748511 Eh
Zero-point correction 0.310560 Eh
Thermal correction to Energy 0.327949 Eh
Thermal correction to Enthalpy 0.328893 Eh
Thermal correction to Gibbs Free Energy 0.264337 Eh
Sum of electronic and zero-point Energies -808.644188 Eh
Sum of electronic and thermal Energies -808.626799 Eh
Sum of electronic and thermal Enthalpies -808.625855 Eh
Sum of electronic and thermal Free Energies -808.690411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3968 3.5695 -1.2976 4.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6169 -110.8188 -119.2133 -2.1978 -0.6296 5.1180

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