GENERAL INFO

Title: 000009249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -272.265634812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4217 0.0000 -0.0575 0.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9482 -41.5111 -44.0576 0.0000 0.4223 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -272.265635193 Eh
Zero-point correction 0.148781 Eh
Thermal correction to Energy 0.154515 Eh
Thermal correction to Enthalpy 0.155459 Eh
Thermal correction to Gibbs Free Energy 0.119774 Eh
Sum of electronic and zero-point Energies -272.116854 Eh
Sum of electronic and thermal Energies -272.111120 Eh
Sum of electronic and thermal Enthalpies -272.110176 Eh
Sum of electronic and thermal Free Energies -272.145861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4220 0.0000 0.0553 0.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9103 -41.5111 -44.0612 0.0000 -0.4110 0.0001

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