GENERAL INFO

Title: 000143673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18
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: -771.846211132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.1996 0.0001 0.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0625 -130.8569 -105.0810 0.0125 -0.5087 -0.0168

JOB |

Energies

Energy Value Units
SCF Done: -771.846141300 Eh
Zero-point correction 0.315618 Eh
Thermal correction to Energy 0.330419 Eh
Thermal correction to Enthalpy 0.331363 Eh
Thermal correction to Gibbs Free Energy 0.275713 Eh
Sum of electronic and zero-point Energies -771.530523 Eh
Sum of electronic and thermal Energies -771.515723 Eh
Sum of electronic and thermal Enthalpies -771.514778 Eh
Sum of electronic and thermal Free Energies -771.570428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.1993 0.0000 0.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9950 -130.8706 -105.1513 -0.0008 -0.4283 0.0054

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