GENERAL INFO

Title: 000145457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -851.439876386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0020 -0.2483 0.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3173 -128.8078 -130.3572 -0.0007 0.0000 0.0083

JOB |

Energies

Energy Value Units
SCF Done: -851.439876439 Eh
Zero-point correction 0.386583 Eh
Thermal correction to Energy 0.407557 Eh
Thermal correction to Enthalpy 0.408502 Eh
Thermal correction to Gibbs Free Energy 0.339072 Eh
Sum of electronic and zero-point Energies -851.053293 Eh
Sum of electronic and thermal Energies -851.032319 Eh
Sum of electronic and thermal Enthalpies -851.031375 Eh
Sum of electronic and thermal Free Energies -851.100804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0018 -0.2483 0.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3172 -128.8078 -130.3797 -0.0002 0.0000 0.0067

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