GENERAL INFO

Title: 000113424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 O 2
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: -737.865812732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6158 -1.2988 -0.7206 2.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8449 -108.4322 -102.8632 -7.0707 -5.9162 -2.2669

JOB |

Energies

Energy Value Units
SCF Done: -737.865786636 Eh
Zero-point correction 0.401901 Eh
Thermal correction to Energy 0.421215 Eh
Thermal correction to Enthalpy 0.422160 Eh
Thermal correction to Gibbs Free Energy 0.353923 Eh
Sum of electronic and zero-point Energies -737.463886 Eh
Sum of electronic and thermal Energies -737.444571 Eh
Sum of electronic and thermal Enthalpies -737.443627 Eh
Sum of electronic and thermal Free Energies -737.511864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5843 0.4160 -1.4609 2.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4192 -103.4285 -108.5129 -0.7350 9.4903 2.7736

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