GENERAL INFO

Title: 000142485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 30
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: -1159.60334703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1530 -0.0180 -0.0014 0.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0685 -171.5051 -164.9985 0.3915 0.0675 -2.3271

JOB |

Energies

Energy Value Units
SCF Done: -1159.60334970 Eh
Zero-point correction 0.499884 Eh
Thermal correction to Energy 0.525605 Eh
Thermal correction to Enthalpy 0.526549 Eh
Thermal correction to Gibbs Free Energy 0.440661 Eh
Sum of electronic and zero-point Energies -1159.103466 Eh
Sum of electronic and thermal Energies -1159.077745 Eh
Sum of electronic and thermal Enthalpies -1159.076801 Eh
Sum of electronic and thermal Free Energies -1159.162689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1537 0.0127 -0.0022 0.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0497 -171.3921 -165.1253 0.0773 -0.0070 2.4957

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