GENERAL INFO

Title: 000255145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156761
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: -539.200977879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1957 2.6448 -0.0658 4.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4891 -72.4405 -72.6411 -2.4047 0.0365 0.0408

JOB |

Energies

Energy Value Units
SCF Done: -539.200975428 Eh
Zero-point correction 0.214516 Eh
Thermal correction to Energy 0.226686 Eh
Thermal correction to Enthalpy 0.227630 Eh
Thermal correction to Gibbs Free Energy 0.175153 Eh
Sum of electronic and zero-point Energies -538.986460 Eh
Sum of electronic and thermal Energies -538.974290 Eh
Sum of electronic and thermal Enthalpies -538.973346 Eh
Sum of electronic and thermal Free Energies -539.025823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1569 -2.6917 0.0101 4.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7835 -72.6458 -72.6394 2.0818 0.0029 0.0296

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