GENERAL INFO

Title: 000256575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O3
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: -772.539014113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1766 5.0298 1.4221 5.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0362 -107.7244 -100.9608 -12.3407 -8.8417 0.9631

JOB |

Energies

Energy Value Units
SCF Done: -772.538847804 Eh
Zero-point correction 0.359552 Eh
Thermal correction to Energy 0.377012 Eh
Thermal correction to Enthalpy 0.377956 Eh
Thermal correction to Gibbs Free Energy 0.314971 Eh
Sum of electronic and zero-point Energies -772.179296 Eh
Sum of electronic and thermal Energies -772.161836 Eh
Sum of electronic and thermal Enthalpies -772.160891 Eh
Sum of electronic and thermal Free Energies -772.223877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1758 -5.2253 0.1388 5.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2823 -106.3007 -101.8691 14.1053 4.7251 3.2365

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