GENERAL INFO

Title: 000250543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O4
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: -921.428500197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3684 -2.2675 0.5497 2.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5766 -112.7653 -123.7999 1.9071 5.3559 1.5888

JOB |

Energies

Energy Value Units
SCF Done: -921.428495593 Eh
Zero-point correction 0.324015 Eh
Thermal correction to Energy 0.345571 Eh
Thermal correction to Enthalpy 0.346515 Eh
Thermal correction to Gibbs Free Energy 0.270590 Eh
Sum of electronic and zero-point Energies -921.104480 Eh
Sum of electronic and thermal Energies -921.082924 Eh
Sum of electronic and thermal Enthalpies -921.081980 Eh
Sum of electronic and thermal Free Energies -921.157905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3582 2.0554 -1.1077 2.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1572 -113.1433 -124.5239 -2.1888 -3.1638 -1.1724

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