GENERAL INFO

Title: 000200780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 O 4
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: -921.418851184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1958 -2.9106 -0.4971 3.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0860 -111.5546 -121.5070 0.3489 5.2157 2.4600

JOB |

Energies

Energy Value Units
SCF Done: -921.418862169 Eh
Zero-point correction 0.327095 Eh
Thermal correction to Energy 0.347032 Eh
Thermal correction to Enthalpy 0.347976 Eh
Thermal correction to Gibbs Free Energy 0.276324 Eh
Sum of electronic and zero-point Energies -921.091767 Eh
Sum of electronic and thermal Energies -921.071830 Eh
Sum of electronic and thermal Enthalpies -921.070886 Eh
Sum of electronic and thermal Free Energies -921.142538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3819 2.8190 0.5400 3.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9497 -111.8654 -121.3731 -0.5732 -5.0200 2.9789

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