GENERAL INFO

Title: 000196216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -659.074611549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2858 2.2763 -1.0372 2.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4495 -100.3434 -96.4412 -9.3602 -1.3346 1.3892

JOB |

Energies

Energy Value Units
SCF Done: -659.074574498 Eh
Zero-point correction 0.327729 Eh
Thermal correction to Energy 0.344975 Eh
Thermal correction to Enthalpy 0.345920 Eh
Thermal correction to Gibbs Free Energy 0.281241 Eh
Sum of electronic and zero-point Energies -658.746845 Eh
Sum of electronic and thermal Energies -658.729599 Eh
Sum of electronic and thermal Enthalpies -658.728655 Eh
Sum of electronic and thermal Free Energies -658.793333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2679 -1.8053 -1.7444 2.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7160 -98.8927 -98.0342 -9.1881 -1.6324 -2.2918

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