GENERAL INFO

Title: 000290804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O
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: -845.773165718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3320 0.3544 2.0626 2.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2968 -111.5502 -121.2721 -3.9899 -1.4127 -2.3663

JOB |

Energies

Energy Value Units
SCF Done: -845.773160760 Eh
Zero-point correction 0.294236 Eh
Thermal correction to Energy 0.311149 Eh
Thermal correction to Enthalpy 0.312094 Eh
Thermal correction to Gibbs Free Energy 0.247492 Eh
Sum of electronic and zero-point Energies -845.478924 Eh
Sum of electronic and thermal Energies -845.462011 Eh
Sum of electronic and thermal Enthalpies -845.461067 Eh
Sum of electronic and thermal Free Energies -845.525669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2849 0.5732 -2.0195 2.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5109 -111.9892 -120.6358 4.1999 -1.2284 3.2571

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