GENERAL INFO

Title: 000271443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H21P
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: -1495.40115208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0521 -0.0621 1.0984 1.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8514 -168.9527 -177.6718 -0.2933 0.3285 0.4915

JOB |

Energies

Energy Value Units
SCF Done: -1495.40120847 Eh
Zero-point correction 0.407281 Eh
Thermal correction to Energy 0.431419 Eh
Thermal correction to Enthalpy 0.432364 Eh
Thermal correction to Gibbs Free Energy 0.351253 Eh
Sum of electronic and zero-point Energies -1494.993928 Eh
Sum of electronic and thermal Energies -1494.969789 Eh
Sum of electronic and thermal Enthalpies -1494.968845 Eh
Sum of electronic and thermal Free Energies -1495.049955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 0.0228 1.1011 1.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6830 -169.0804 -177.7008 0.1930 0.0117 -0.1028

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