GENERAL INFO

Title: 000139382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71412
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: -348.385555323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1042 0.0000 0.0000 0.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6671 -50.4251 -53.2271 -0.0002 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -348.385555327 Eh
Zero-point correction 0.162239 Eh
Thermal correction to Energy 0.167502 Eh
Thermal correction to Enthalpy 0.168446 Eh
Thermal correction to Gibbs Free Energy 0.133136 Eh
Sum of electronic and zero-point Energies -348.223316 Eh
Sum of electronic and thermal Energies -348.218053 Eh
Sum of electronic and thermal Enthalpies -348.217109 Eh
Sum of electronic and thermal Free Energies -348.252420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1042 0.0000 0.0000 0.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6770 -50.4251 -53.2271 0.0000 0.0000 -0.0001

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