GENERAL INFO

Title: 000273849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O2
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: -540.376237309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3226 -0.5091 -1.7294 1.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1923 -70.3052 -75.8668 -4.1987 -6.4741 -1.8452

JOB |

Energies

Energy Value Units
SCF Done: -540.376223475 Eh
Zero-point correction 0.241011 Eh
Thermal correction to Energy 0.253667 Eh
Thermal correction to Enthalpy 0.254611 Eh
Thermal correction to Gibbs Free Energy 0.201208 Eh
Sum of electronic and zero-point Energies -540.135212 Eh
Sum of electronic and thermal Energies -540.122556 Eh
Sum of electronic and thermal Enthalpies -540.121612 Eh
Sum of electronic and thermal Free Energies -540.175016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2735 0.5612 -1.7217 1.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7181 -70.5555 -76.1295 -4.2792 6.0869 2.2003

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