GENERAL INFO

Title: 000075755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12
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: -273.488689008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 -0.1526 -0.0936 0.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7784 -45.1215 -44.7005 1.3298 -0.1842 -0.0101

JOB |

Energies

Energy Value Units
SCF Done: -273.488686499 Eh
Zero-point correction 0.167383 Eh
Thermal correction to Energy 0.175896 Eh
Thermal correction to Enthalpy 0.176840 Eh
Thermal correction to Gibbs Free Energy 0.134107 Eh
Sum of electronic and zero-point Energies -273.321303 Eh
Sum of electronic and thermal Energies -273.312790 Eh
Sum of electronic and thermal Enthalpies -273.311846 Eh
Sum of electronic and thermal Free Energies -273.354580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 0.1515 0.0955 0.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7536 -45.1793 -44.6987 -1.2549 0.2234 -0.0342

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