GENERAL INFO

Title: 000200140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120308
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: -886.081126456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3097 0.6642 0.1359 1.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7508 -119.6000 -138.9073 -0.6800 -1.3152 -0.7134

JOB |

Energies

Energy Value Units
SCF Done: -886.081178345 Eh
Zero-point correction 0.335673 Eh
Thermal correction to Energy 0.351766 Eh
Thermal correction to Enthalpy 0.352710 Eh
Thermal correction to Gibbs Free Energy 0.293253 Eh
Sum of electronic and zero-point Energies -885.745505 Eh
Sum of electronic and thermal Energies -885.729412 Eh
Sum of electronic and thermal Enthalpies -885.728468 Eh
Sum of electronic and thermal Free Energies -885.787925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3355 -0.6098 0.1386 1.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9030 -119.6726 -138.9105 -0.4405 1.2926 0.6993

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