GENERAL INFO

Title: 000070328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -503.294337454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9524 -1.2459 -0.6630 1.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0986 -70.8073 -73.6386 1.1616 -0.0567 4.9292

JOB |

Energies

Energy Value Units
SCF Done: -503.294375209 Eh
Zero-point correction 0.240901 Eh
Thermal correction to Energy 0.253757 Eh
Thermal correction to Enthalpy 0.254701 Eh
Thermal correction to Gibbs Free Energy 0.199969 Eh
Sum of electronic and zero-point Energies -503.053474 Eh
Sum of electronic and thermal Energies -503.040618 Eh
Sum of electronic and thermal Enthalpies -503.039674 Eh
Sum of electronic and thermal Free Energies -503.094406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9001 -1.4441 0.0553 1.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6808 -67.5037 -76.7516 -0.8690 -1.0953 -2.2143

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