GENERAL INFO

Title: 000037116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -924.123243859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0006 0.0549 0.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6287 -121.0177 -146.6857 0.2091 -0.0262 -0.1285

JOB |

Energies

Energy Value Units
SCF Done: -924.123239922 Eh
Zero-point correction 0.339149 Eh
Thermal correction to Energy 0.356927 Eh
Thermal correction to Enthalpy 0.357872 Eh
Thermal correction to Gibbs Free Energy 0.294824 Eh
Sum of electronic and zero-point Energies -923.784091 Eh
Sum of electronic and thermal Energies -923.766312 Eh
Sum of electronic and thermal Enthalpies -923.765368 Eh
Sum of electronic and thermal Free Energies -923.828415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0003 0.0549 0.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6305 -121.0153 -146.6887 0.2022 -0.0016 0.0037

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