GENERAL INFO

Title: 000112502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 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: -1045.38062819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3387 -0.2007 0.0388 0.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9232 -150.4877 -150.9593 -4.2408 0.3755 1.4765

JOB |

Energies

Energy Value Units
SCF Done: -1045.38053143 Eh
Zero-point correction 0.484978 Eh
Thermal correction to Energy 0.510016 Eh
Thermal correction to Enthalpy 0.510961 Eh
Thermal correction to Gibbs Free Energy 0.429678 Eh
Sum of electronic and zero-point Energies -1044.895554 Eh
Sum of electronic and thermal Energies -1044.870515 Eh
Sum of electronic and thermal Enthalpies -1044.869571 Eh
Sum of electronic and thermal Free Energies -1044.950853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3510 0.1780 -0.0380 0.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1970 -150.3134 -151.9343 4.6220 -3.1063 1.8458

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