GENERAL INFO

Title: 000145150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 30
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: -968.968043192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0003 -0.0015 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2423 -134.2978 -149.0355 -0.0033 -0.0009 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -968.967893468 Eh
Zero-point correction 0.459935 Eh
Thermal correction to Energy 0.490454 Eh
Thermal correction to Enthalpy 0.491399 Eh
Thermal correction to Gibbs Free Energy 0.398102 Eh
Sum of electronic and zero-point Energies -968.507959 Eh
Sum of electronic and thermal Energies -968.477439 Eh
Sum of electronic and thermal Enthalpies -968.476495 Eh
Sum of electronic and thermal Free Energies -968.569792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.0001 0.0014 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2632 -134.3143 -149.0360 0.0077 -0.0004 -0.0021

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