GENERAL INFO

Title: 000014870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 O 3
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: -814.193984222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7074 1.8814 -2.0911 3.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7417 -116.4685 -114.3259 -10.3277 12.5881 2.0833

JOB |

Energies

Energy Value Units
SCF Done: -814.193915623 Eh
Zero-point correction 0.425274 Eh
Thermal correction to Energy 0.449388 Eh
Thermal correction to Enthalpy 0.450332 Eh
Thermal correction to Gibbs Free Energy 0.365991 Eh
Sum of electronic and zero-point Energies -813.768642 Eh
Sum of electronic and thermal Energies -813.744528 Eh
Sum of electronic and thermal Enthalpies -813.743584 Eh
Sum of electronic and thermal Free Energies -813.827924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6960 -1.9985 -1.9893 3.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7434 -116.7266 -113.8487 -11.1211 -12.2604 -1.8423

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