GENERAL INFO

Title: 000141358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -889.628073807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0088 -0.4095 -0.2034 0.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1514 -131.4826 -131.2170 4.0883 4.6311 -2.6659

JOB |

Energies

Energy Value Units
SCF Done: -889.628021916 Eh
Zero-point correction 0.394077 Eh
Thermal correction to Energy 0.414708 Eh
Thermal correction to Enthalpy 0.415653 Eh
Thermal correction to Gibbs Free Energy 0.341071 Eh
Sum of electronic and zero-point Energies -889.233945 Eh
Sum of electronic and thermal Energies -889.213314 Eh
Sum of electronic and thermal Enthalpies -889.212369 Eh
Sum of electronic and thermal Free Energies -889.286951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0298 0.4158 0.1869 0.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3251 -132.3403 -131.1862 -3.4224 -4.0552 -3.0844

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