GENERAL INFO

Title: 000143917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8
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: -271.005585098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.9010 0.0001 0.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5231 -39.8432 -43.0306 -0.0010 0.0054 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -271.005585098 Eh
Zero-point correction 0.118959 Eh
Thermal correction to Energy 0.127467 Eh
Thermal correction to Enthalpy 0.128411 Eh
Thermal correction to Gibbs Free Energy 0.087018 Eh
Sum of electronic and zero-point Energies -270.886626 Eh
Sum of electronic and thermal Energies -270.878118 Eh
Sum of electronic and thermal Enthalpies -270.877174 Eh
Sum of electronic and thermal Free Energies -270.918567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.9010 0.0001 0.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5231 -40.0507 -43.0306 0.0009 0.0046 -0.0001

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