GENERAL INFO

Title: 000282982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O
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: -503.301960585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2795 1.1189 -0.4243 1.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9074 -70.6857 -76.5235 4.9935 -1.4884 -2.1089

JOB |

Energies

Energy Value Units
SCF Done: -503.301965687 Eh
Zero-point correction 0.241069 Eh
Thermal correction to Energy 0.254047 Eh
Thermal correction to Enthalpy 0.254991 Eh
Thermal correction to Gibbs Free Energy 0.202048 Eh
Sum of electronic and zero-point Energies -503.060896 Eh
Sum of electronic and thermal Energies -503.047919 Eh
Sum of electronic and thermal Enthalpies -503.046975 Eh
Sum of electronic and thermal Free Energies -503.099917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2783 -1.1145 -0.4367 1.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8981 -70.7202 -76.4864 5.0599 1.4941 2.1569

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