GENERAL INFO

Title: 000264422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H18
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: -962.182487140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0992 -0.7114 -0.0144 0.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0556 -135.0499 -142.0624 -0.5855 2.2396 0.1502

JOB |

Energies

Energy Value Units
SCF Done: -962.182481750 Eh
Zero-point correction 0.343387 Eh
Thermal correction to Energy 0.361563 Eh
Thermal correction to Enthalpy 0.362507 Eh
Thermal correction to Gibbs Free Energy 0.297457 Eh
Sum of electronic and zero-point Energies -961.839095 Eh
Sum of electronic and thermal Energies -961.820919 Eh
Sum of electronic and thermal Enthalpies -961.819975 Eh
Sum of electronic and thermal Free Energies -961.885025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0817 -0.7136 0.0145 0.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0027 -135.1287 -142.0895 0.3042 2.1179 -0.2174

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