GENERAL INFO

Title: 000170024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -502.053138419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4671 0.0615 0.4833 4.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4599 -67.2643 -71.2170 -1.4578 0.7861 0.0527

JOB |

Energies

Energy Value Units
SCF Done: -502.053156223 Eh
Zero-point correction 0.218869 Eh
Thermal correction to Energy 0.230238 Eh
Thermal correction to Enthalpy 0.231182 Eh
Thermal correction to Gibbs Free Energy 0.179835 Eh
Sum of electronic and zero-point Energies -501.834287 Eh
Sum of electronic and thermal Energies -501.822918 Eh
Sum of electronic and thermal Enthalpies -501.821974 Eh
Sum of electronic and thermal Free Energies -501.873321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4664 0.1926 0.4613 4.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1028 -67.3588 -71.1957 -1.9053 0.9954 -0.3505

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