GENERAL INFO

Title: 000145597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24
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: -775.456303831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4711 -0.0002 0.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8444 -115.2831 -114.3489 0.0011 -6.3257 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -775.456320593 Eh
Zero-point correction 0.381562 Eh
Thermal correction to Energy 0.399465 Eh
Thermal correction to Enthalpy 0.400409 Eh
Thermal correction to Gibbs Free Energy 0.332638 Eh
Sum of electronic and zero-point Energies -775.074759 Eh
Sum of electronic and thermal Energies -775.056856 Eh
Sum of electronic and thermal Enthalpies -775.055911 Eh
Sum of electronic and thermal Free Energies -775.123683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4712 0.0000 0.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1562 -115.2982 -114.0379 -0.0008 6.0028 0.0000

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