GENERAL INFO

Title: 000143079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26
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: -776.654623365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.7819 0.0014 0.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9565 -114.7545 -127.1743 0.0133 1.2958 -0.0173

JOB |

Energies

Energy Value Units
SCF Done: -776.654635644 Eh
Zero-point correction 0.398731 Eh
Thermal correction to Energy 0.419293 Eh
Thermal correction to Enthalpy 0.420238 Eh
Thermal correction to Gibbs Free Energy 0.349945 Eh
Sum of electronic and zero-point Energies -776.255905 Eh
Sum of electronic and thermal Energies -776.235342 Eh
Sum of electronic and thermal Enthalpies -776.234398 Eh
Sum of electronic and thermal Free Energies -776.304691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.7818 -0.0001 0.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9857 -114.9913 -127.1455 -0.0029 1.4662 0.0002

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