GENERAL INFO

Title: 000190152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -769.728763535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3457 1.6219 0.2529 2.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9332 -99.8328 -114.5214 7.6700 3.2673 -1.4432

JOB |

Energies

Energy Value Units
SCF Done: -769.728776880 Eh
Zero-point correction 0.286347 Eh
Thermal correction to Energy 0.301003 Eh
Thermal correction to Enthalpy 0.301947 Eh
Thermal correction to Gibbs Free Energy 0.245217 Eh
Sum of electronic and zero-point Energies -769.442430 Eh
Sum of electronic and thermal Energies -769.427774 Eh
Sum of electronic and thermal Enthalpies -769.426830 Eh
Sum of electronic and thermal Free Energies -769.483559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3621 -1.6084 -0.2512 2.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6766 -99.7045 -114.5366 -7.3230 -3.2069 -1.5126

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