GENERAL INFO

Title: 000087800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18
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: -695.775593648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8319 0.0810 0.0001 0.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3973 -95.9441 -114.4456 0.5004 0.0016 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -695.775602358 Eh
Zero-point correction 0.301010 Eh
Thermal correction to Energy 0.316474 Eh
Thermal correction to Enthalpy 0.317418 Eh
Thermal correction to Gibbs Free Energy 0.259165 Eh
Sum of electronic and zero-point Energies -695.474592 Eh
Sum of electronic and thermal Energies -695.459129 Eh
Sum of electronic and thermal Enthalpies -695.458184 Eh
Sum of electronic and thermal Free Energies -695.516438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8329 -0.0700 0.0001 0.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7137 -95.9608 -114.4461 0.4260 -0.0015 -0.0015

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