GENERAL INFO

Title: 000078660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -502.123919011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0823 -1.4388 -0.0804 1.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6612 -71.8639 -75.3992 4.3173 0.0841 -0.0473

JOB |

Energies

Energy Value Units
SCF Done: -502.123922381 Eh
Zero-point correction 0.219600 Eh
Thermal correction to Energy 0.230814 Eh
Thermal correction to Enthalpy 0.231758 Eh
Thermal correction to Gibbs Free Energy 0.183730 Eh
Sum of electronic and zero-point Energies -501.904322 Eh
Sum of electronic and thermal Energies -501.893108 Eh
Sum of electronic and thermal Enthalpies -501.892164 Eh
Sum of electronic and thermal Free Energies -501.940192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0763 1.4400 0.0624 1.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6884 -71.7067 -75.3981 -4.4631 -0.0092 -0.1036

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