GENERAL INFO

Title: 000296570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H32
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: -1084.65320032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1250 -0.1262 0.3586 0.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1980 -167.6361 -163.7888 -3.5490 1.7045 -4.1322

JOB |

Energies

Energy Value Units
SCF Done: -1084.65315635 Eh
Zero-point correction 0.514106 Eh
Thermal correction to Energy 0.540240 Eh
Thermal correction to Enthalpy 0.541184 Eh
Thermal correction to Gibbs Free Energy 0.451027 Eh
Sum of electronic and zero-point Energies -1084.139050 Eh
Sum of electronic and thermal Energies -1084.112916 Eh
Sum of electronic and thermal Enthalpies -1084.111972 Eh
Sum of electronic and thermal Free Energies -1084.202130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1210 0.1317 0.3583 0.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0206 -167.6679 -163.9470 -3.3495 -1.7583 4.2622

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