GENERAL INFO

Title: 000053360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12
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: -387.730401957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8199 0.0001 0.0000 0.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0476 -55.3203 -63.3147 -0.0001 0.0005 0.4418

JOB |

Energies

Energy Value Units
SCF Done: -387.730400094 Eh
Zero-point correction 0.190391 Eh
Thermal correction to Energy 0.198454 Eh
Thermal correction to Enthalpy 0.199398 Eh
Thermal correction to Gibbs Free Energy 0.157709 Eh
Sum of electronic and zero-point Energies -387.540009 Eh
Sum of electronic and thermal Energies -387.531946 Eh
Sum of electronic and thermal Enthalpies -387.531002 Eh
Sum of electronic and thermal Free Energies -387.572691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8199 0.0001 0.0000 0.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2141 -55.3170 -63.3181 0.0000 0.0004 0.4101

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