GENERAL INFO

Title: 000237137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O4
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: -920.201559726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0042 1.7258 -0.5475 4.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2260 -123.6730 -121.5693 -2.8200 11.0080 -0.2033

JOB |

Energies

Energy Value Units
SCF Done: -920.201466187 Eh
Zero-point correction 0.304659 Eh
Thermal correction to Energy 0.323943 Eh
Thermal correction to Enthalpy 0.324888 Eh
Thermal correction to Gibbs Free Energy 0.253742 Eh
Sum of electronic and zero-point Energies -919.896807 Eh
Sum of electronic and thermal Energies -919.877523 Eh
Sum of electronic and thermal Enthalpies -919.876579 Eh
Sum of electronic and thermal Free Energies -919.947725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0148 1.5274 -0.9274 4.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7490 -123.6455 -121.4597 0.1521 11.2657 0.2629

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