GENERAL INFO

Title: 000070061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 2
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: -922.129562038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5490 1.9414 2.5915 3.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4066 -119.1263 -121.9223 5.1290 7.0512 0.0889

JOB |

Energies

Energy Value Units
SCF Done: -922.129550238 Eh
Zero-point correction 0.319885 Eh
Thermal correction to Energy 0.339051 Eh
Thermal correction to Enthalpy 0.339996 Eh
Thermal correction to Gibbs Free Energy 0.271090 Eh
Sum of electronic and zero-point Energies -921.809665 Eh
Sum of electronic and thermal Energies -921.790499 Eh
Sum of electronic and thermal Enthalpies -921.789555 Eh
Sum of electronic and thermal Free Energies -921.858460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0005 2.2860 -2.1350 3.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1728 -119.8919 -123.3438 -5.7951 5.1803 1.4930

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