GENERAL INFO

Title: 000141058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20
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: -696.914480971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 0.0003 0.0027 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0557 -112.6106 -101.9659 -7.2443 -4.2097 -7.5084

JOB |

Energies

Energy Value Units
SCF Done: -696.914403764 Eh
Zero-point correction 0.322884 Eh
Thermal correction to Energy 0.338836 Eh
Thermal correction to Enthalpy 0.339780 Eh
Thermal correction to Gibbs Free Energy 0.280814 Eh
Sum of electronic and zero-point Energies -696.591520 Eh
Sum of electronic and thermal Energies -696.575568 Eh
Sum of electronic and thermal Enthalpies -696.574623 Eh
Sum of electronic and thermal Free Energies -696.633590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.0001 0.0029 0.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6948 -110.5167 -106.4261 -3.8022 3.6440 10.2057

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