GENERAL INFO

Title: 000263061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167932
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: -808.938796775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -3.7553 0.3644 3.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1263 -113.2485 -126.0435 0.0007 -0.0721 -1.1100

JOB |

Energies

Energy Value Units
SCF Done: -808.938785409 Eh
Zero-point correction 0.307097 Eh
Thermal correction to Energy 0.324736 Eh
Thermal correction to Enthalpy 0.325680 Eh
Thermal correction to Gibbs Free Energy 0.258625 Eh
Sum of electronic and zero-point Energies -808.631689 Eh
Sum of electronic and thermal Energies -808.614050 Eh
Sum of electronic and thermal Enthalpies -808.613106 Eh
Sum of electronic and thermal Free Energies -808.680160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.7730 -0.0069 3.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1234 -113.6615 -126.1383 0.0000 0.0008 -0.0683

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