GENERAL INFO

Title: 000153396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -886.101890296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0540 -1.1467 -0.0045 1.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9615 -114.7957 -142.4280 0.1734 0.1175 0.1486

JOB |

Energies

Energy Value Units
SCF Done: -886.101917352 Eh
Zero-point correction 0.333177 Eh
Thermal correction to Energy 0.350952 Eh
Thermal correction to Enthalpy 0.351896 Eh
Thermal correction to Gibbs Free Energy 0.288945 Eh
Sum of electronic and zero-point Energies -885.768741 Eh
Sum of electronic and thermal Energies -885.750966 Eh
Sum of electronic and thermal Enthalpies -885.750021 Eh
Sum of electronic and thermal Free Energies -885.812972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0641 1.1462 0.0017 1.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9611 -115.0315 -142.4299 0.1550 -0.0092 0.0046

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