GENERAL INFO

Title: 000299006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16
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: -808.767557503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5922 0.8520 0.0827 1.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5218 -106.4958 -129.5528 2.6298 0.7373 2.4007

JOB |

Energies

Energy Value Units
SCF Done: -808.767549685 Eh
Zero-point correction 0.299560 Eh
Thermal correction to Energy 0.314887 Eh
Thermal correction to Enthalpy 0.315831 Eh
Thermal correction to Gibbs Free Energy 0.257586 Eh
Sum of electronic and zero-point Energies -808.467989 Eh
Sum of electronic and thermal Energies -808.452663 Eh
Sum of electronic and thermal Enthalpies -808.451718 Eh
Sum of electronic and thermal Free Energies -808.509963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6137 0.8358 -0.0894 1.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4416 -106.7501 -129.5147 -2.5241 0.8651 -2.5437

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