GENERAL INFO

Title: 000061134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45069
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: -503.292817000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1354 -0.7568 -1.2918 1.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6303 -73.6440 -70.4093 -0.1031 -1.2124 4.5019

JOB |

Energies

Energy Value Units
SCF Done: -503.292793941 Eh
Zero-point correction 0.241210 Eh
Thermal correction to Energy 0.253262 Eh
Thermal correction to Enthalpy 0.254206 Eh
Thermal correction to Gibbs Free Energy 0.201504 Eh
Sum of electronic and zero-point Energies -503.051584 Eh
Sum of electronic and thermal Energies -503.039532 Eh
Sum of electronic and thermal Enthalpies -503.038587 Eh
Sum of electronic and thermal Free Energies -503.091289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0801 -1.5363 0.0606 1.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2329 -67.2147 -76.8326 0.7073 -0.2300 0.1562

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