GENERAL INFO

Title: 000247359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150050
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: -539.202229165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8707 0.3568 2.1823 2.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8854 -61.8882 -75.9824 5.9430 -3.1210 6.9562

JOB |

Energies

Energy Value Units
SCF Done: -539.202229382 Eh
Zero-point correction 0.217236 Eh
Thermal correction to Energy 0.229725 Eh
Thermal correction to Enthalpy 0.230669 Eh
Thermal correction to Gibbs Free Energy 0.177681 Eh
Sum of electronic and zero-point Energies -538.984994 Eh
Sum of electronic and thermal Energies -538.972504 Eh
Sum of electronic and thermal Enthalpies -538.971560 Eh
Sum of electronic and thermal Free Energies -539.024549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8211 0.8226 2.0964 2.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4599 -59.4879 -78.2318 4.8444 -3.9136 3.7632

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