GENERAL INFO

Title: 000136652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -425.762628271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5733 0.1169 0.0710 0.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5997 -59.3693 -69.9960 -0.1211 -0.3297 0.1726

JOB |

Energies

Energy Value Units
SCF Done: -425.762624927 Eh
Zero-point correction 0.194646 Eh
Thermal correction to Energy 0.203870 Eh
Thermal correction to Enthalpy 0.204814 Eh
Thermal correction to Gibbs Free Energy 0.159692 Eh
Sum of electronic and zero-point Energies -425.567979 Eh
Sum of electronic and thermal Energies -425.558755 Eh
Sum of electronic and thermal Enthalpies -425.557811 Eh
Sum of electronic and thermal Free Energies -425.602933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5738 -0.1091 -0.0780 0.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7117 -59.4084 -69.9565 0.0811 0.3768 0.6281

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