GENERAL INFO

Title: 000145437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108325
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: -271.022063358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4069 0.6735 -0.2743 0.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5030 -40.7151 -44.2417 0.7233 -0.8680 -1.3060

JOB |

Energies

Energy Value Units
SCF Done: -271.022044863 Eh
Zero-point correction 0.120656 Eh
Thermal correction to Energy 0.128320 Eh
Thermal correction to Enthalpy 0.129265 Eh
Thermal correction to Gibbs Free Energy 0.088536 Eh
Sum of electronic and zero-point Energies -270.901389 Eh
Sum of electronic and thermal Energies -270.893724 Eh
Sum of electronic and thermal Enthalpies -270.892780 Eh
Sum of electronic and thermal Free Energies -270.933509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4599 0.6949 0.0131 0.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3497 -40.4517 -44.7213 -0.7190 0.0082 -0.0772

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