GENERAL INFO

Title: 000138390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72161
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: -272.296462241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3674 0.0000 0.0982 0.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6687 -41.7585 -42.5332 -0.0001 -1.3091 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -272.296459583 Eh
Zero-point correction 0.148553 Eh
Thermal correction to Energy 0.154454 Eh
Thermal correction to Enthalpy 0.155399 Eh
Thermal correction to Gibbs Free Energy 0.119256 Eh
Sum of electronic and zero-point Energies -272.147907 Eh
Sum of electronic and thermal Energies -272.142005 Eh
Sum of electronic and thermal Enthalpies -272.141061 Eh
Sum of electronic and thermal Free Energies -272.177204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3680 0.0000 0.0960 0.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7061 -41.7585 -42.5486 -0.0001 1.3090 0.0001

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