GENERAL INFO

Title: 000139807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10
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: -348.401536045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4048 -0.0002 -0.2558 0.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9432 -54.3102 -53.5322 -0.0039 0.1444 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -348.401497783 Eh
Zero-point correction 0.161111 Eh
Thermal correction to Energy 0.167539 Eh
Thermal correction to Enthalpy 0.168483 Eh
Thermal correction to Gibbs Free Energy 0.131023 Eh
Sum of electronic and zero-point Energies -348.240387 Eh
Sum of electronic and thermal Energies -348.233959 Eh
Sum of electronic and thermal Enthalpies -348.233015 Eh
Sum of electronic and thermal Free Energies -348.270474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4111 0.0000 0.2456 0.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9520 -54.3104 -53.5422 -0.0001 -0.3021 0.0000

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