GENERAL INFO

Title: 000101165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -848.024104971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3436 0.7234 -0.0310 1.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4563 -113.2259 -135.8381 -1.6286 0.8620 -1.8655

JOB |

Energies

Energy Value Units
SCF Done: -848.024095898 Eh
Zero-point correction 0.326537 Eh
Thermal correction to Energy 0.343699 Eh
Thermal correction to Enthalpy 0.344643 Eh
Thermal correction to Gibbs Free Energy 0.282235 Eh
Sum of electronic and zero-point Energies -847.697558 Eh
Sum of electronic and thermal Energies -847.680397 Eh
Sum of electronic and thermal Enthalpies -847.679453 Eh
Sum of electronic and thermal Free Energies -847.741861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3531 0.7054 -0.0286 1.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7251 -113.3274 -135.8408 -1.4426 0.8460 -1.8528

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