GENERAL INFO

Title: 000145565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79255
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: -272.265342500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9339 0.3975 0.2350 1.0418

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3466 -42.1598 -43.6134 -1.1032 0.8440 -0.7079

JOB |

Energies

Energy Value Units
SCF Done: -272.265345087 Eh
Zero-point correction 0.145776 Eh
Thermal correction to Energy 0.152781 Eh
Thermal correction to Enthalpy 0.153725 Eh
Thermal correction to Gibbs Free Energy 0.115254 Eh
Sum of electronic and zero-point Energies -272.119569 Eh
Sum of electronic and thermal Energies -272.112564 Eh
Sum of electronic and thermal Enthalpies -272.111620 Eh
Sum of electronic and thermal Free Energies -272.150091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9390 0.4005 -0.2085 1.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4111 -42.1685 -43.6930 1.1669 0.7423 0.6780

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