GENERAL INFO

Title: 000144509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77157
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: -775.419600895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0009 -0.0003 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3689 -111.9183 -122.1586 0.0016 -11.0270 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -775.419589095 Eh
Zero-point correction 0.378085 Eh
Thermal correction to Energy 0.396004 Eh
Thermal correction to Enthalpy 0.396948 Eh
Thermal correction to Gibbs Free Energy 0.334953 Eh
Sum of electronic and zero-point Energies -775.041504 Eh
Sum of electronic and thermal Energies -775.023585 Eh
Sum of electronic and thermal Enthalpies -775.022641 Eh
Sum of electronic and thermal Free Energies -775.084636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0006 -0.0004 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3491 -111.9230 -126.1771 -0.1469 -9.9109 -0.3297

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