GENERAL INFO

Title: 000147163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78243
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: -769.729517874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0870 2.1498 -0.7860 4.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9165 -99.9272 -114.3414 -13.1272 4.3044 -0.3991

JOB |

Energies

Energy Value Units
SCF Done: -769.729516769 Eh
Zero-point correction 0.285045 Eh
Thermal correction to Energy 0.300214 Eh
Thermal correction to Enthalpy 0.301158 Eh
Thermal correction to Gibbs Free Energy 0.243119 Eh
Sum of electronic and zero-point Energies -769.444471 Eh
Sum of electronic and thermal Energies -769.429303 Eh
Sum of electronic and thermal Enthalpies -769.428359 Eh
Sum of electronic and thermal Free Energies -769.486398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0857 2.1485 0.7964 4.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3119 -99.7297 -114.4108 12.7987 4.3363 0.3026

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