GENERAL INFO

Title: 000076015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -505.615767809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7177 -0.3139 -1.3114 1.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0777 -74.4681 -74.2838 0.3835 -9.8168 -1.8860

JOB |

Energies

Energy Value Units
SCF Done: -505.615761582 Eh
Zero-point correction 0.282987 Eh
Thermal correction to Energy 0.298779 Eh
Thermal correction to Enthalpy 0.299723 Eh
Thermal correction to Gibbs Free Energy 0.238068 Eh
Sum of electronic and zero-point Energies -505.332775 Eh
Sum of electronic and thermal Energies -505.316982 Eh
Sum of electronic and thermal Enthalpies -505.316038 Eh
Sum of electronic and thermal Free Energies -505.377693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7161 0.2449 1.3269 1.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6618 -74.2934 -74.5415 -1.0639 9.5240 -1.8634

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