GENERAL INFO

Title: 000141785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 1
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: -464.059640562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4660 0.8399 0.2394 1.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2605 -63.2114 -69.4039 2.3892 2.1392 2.2137

JOB |

Energies

Energy Value Units
SCF Done: -464.059640432 Eh
Zero-point correction 0.212663 Eh
Thermal correction to Energy 0.224186 Eh
Thermal correction to Enthalpy 0.225130 Eh
Thermal correction to Gibbs Free Energy 0.175707 Eh
Sum of electronic and zero-point Energies -463.846978 Eh
Sum of electronic and thermal Energies -463.835455 Eh
Sum of electronic and thermal Enthalpies -463.834510 Eh
Sum of electronic and thermal Free Energies -463.883933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4832 -0.8436 -0.0166 1.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4182 -62.7775 -70.0443 -2.6493 -0.7352 1.2120

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