GENERAL INFO

Title: 000138915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -349.597952466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4185 0.0000 -0.2147 0.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6532 -53.2410 -54.1446 -0.0004 0.8300 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -349.597940821 Eh
Zero-point correction 0.184142 Eh
Thermal correction to Energy 0.190749 Eh
Thermal correction to Enthalpy 0.191693 Eh
Thermal correction to Gibbs Free Energy 0.153704 Eh
Sum of electronic and zero-point Energies -349.413798 Eh
Sum of electronic and thermal Energies -349.407192 Eh
Sum of electronic and thermal Enthalpies -349.406248 Eh
Sum of electronic and thermal Free Energies -349.444237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4141 0.0000 -0.2230 0.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6612 -53.2409 -54.1709 -0.0005 0.8638 0.0005

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