GENERAL INFO

Title: 000299882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12
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: -311.561847809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5073 0.4390 -0.0548 0.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7179 -47.3534 -50.8592 -0.5113 -0.3965 -2.0849

JOB |

Energies

Energy Value Units
SCF Done: -311.561885552 Eh
Zero-point correction 0.176893 Eh
Thermal correction to Energy 0.184371 Eh
Thermal correction to Enthalpy 0.185316 Eh
Thermal correction to Gibbs Free Energy 0.145594 Eh
Sum of electronic and zero-point Energies -311.384992 Eh
Sum of electronic and thermal Energies -311.377514 Eh
Sum of electronic and thermal Enthalpies -311.376570 Eh
Sum of electronic and thermal Free Energies -311.416292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4957 0.4536 0.0356 0.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7576 -47.2713 -51.0010 0.5414 -0.3304 1.9760

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