GENERAL INFO

Title: 000233431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26
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: -776.668539877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0262 0.0065 -0.1220 0.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6457 -111.9897 -127.0835 0.0010 -2.9612 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -776.668540350 Eh
Zero-point correction 0.397652 Eh
Thermal correction to Energy 0.417869 Eh
Thermal correction to Enthalpy 0.418813 Eh
Thermal correction to Gibbs Free Energy 0.349208 Eh
Sum of electronic and zero-point Energies -776.270889 Eh
Sum of electronic and thermal Energies -776.250672 Eh
Sum of electronic and thermal Enthalpies -776.249728 Eh
Sum of electronic and thermal Free Energies -776.319333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0255 -0.0066 0.1221 0.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6140 -111.9898 -127.1147 -0.0016 2.8936 -0.0003

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