GENERAL INFO

Title: 000010222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7774
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: -695.787824639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3529 0.2999 0.0000 0.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6287 -95.6071 -114.0722 -1.8104 -0.0016 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -695.787829330 Eh
Zero-point correction 0.301547 Eh
Thermal correction to Energy 0.317330 Eh
Thermal correction to Enthalpy 0.318274 Eh
Thermal correction to Gibbs Free Energy 0.258583 Eh
Sum of electronic and zero-point Energies -695.486283 Eh
Sum of electronic and thermal Energies -695.470499 Eh
Sum of electronic and thermal Enthalpies -695.469555 Eh
Sum of electronic and thermal Free Energies -695.529246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3507 -0.3023 0.0000 0.4630

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6803 -95.6604 -114.0722 1.8314 0.0015 0.0021

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