GENERAL INFO

Title: 000243035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O2
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: -539.199432313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1117 0.0000 0.0002 6.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0872 -72.9032 -70.4304 -0.0001 -0.0010 3.4280

JOB |

Energies

Energy Value Units
SCF Done: -539.199411242 Eh
Zero-point correction 0.219945 Eh
Thermal correction to Energy 0.230768 Eh
Thermal correction to Enthalpy 0.231712 Eh
Thermal correction to Gibbs Free Energy 0.183337 Eh
Sum of electronic and zero-point Energies -538.979467 Eh
Sum of electronic and thermal Energies -538.968643 Eh
Sum of electronic and thermal Enthalpies -538.967699 Eh
Sum of electronic and thermal Free Energies -539.016075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1117 0.0000 0.0000 6.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2347 -73.2832 -70.0506 0.0001 -0.0001 -3.2663

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