GENERAL INFO

Title: 000281274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O4
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: -846.448794487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1640 -0.7243 1.0389 1.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5321 -100.5731 -107.1790 -7.4510 2.6862 -0.2187

JOB |

Energies

Energy Value Units
SCF Done: -846.448732113 Eh
Zero-point correction 0.335182 Eh
Thermal correction to Energy 0.356995 Eh
Thermal correction to Enthalpy 0.357939 Eh
Thermal correction to Gibbs Free Energy 0.281025 Eh
Sum of electronic and zero-point Energies -846.113550 Eh
Sum of electronic and thermal Energies -846.091737 Eh
Sum of electronic and thermal Enthalpies -846.090793 Eh
Sum of electronic and thermal Free Energies -846.167707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5059 -0.6857 0.9512 1.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2694 -105.7688 -107.0395 -3.7946 1.3332 1.0986

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