GENERAL INFO

Title: 000251271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155170
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: -539.190117030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5975 -3.5953 -0.1820 3.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9020 -70.6227 -74.4299 -9.6030 -3.9367 -4.3387

JOB |

Energies

Energy Value Units
SCF Done: -539.190131069 Eh
Zero-point correction 0.217963 Eh
Thermal correction to Energy 0.230510 Eh
Thermal correction to Enthalpy 0.231454 Eh
Thermal correction to Gibbs Free Energy 0.178658 Eh
Sum of electronic and zero-point Energies -538.972168 Eh
Sum of electronic and thermal Energies -538.959621 Eh
Sum of electronic and thermal Enthalpies -538.958677 Eh
Sum of electronic and thermal Free Energies -539.011473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3305 3.6086 0.4292 3.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3108 -71.1003 -75.0331 8.4174 4.0725 -4.1492

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