GENERAL INFO

Title: 000240133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O4
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: -918.997026920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1605 2.5535 -2.0965 4.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4606 -101.3025 -118.7903 -4.1728 -3.3796 3.6322

JOB |

Energies

Energy Value Units
SCF Done: -918.996974300 Eh
Zero-point correction 0.282733 Eh
Thermal correction to Energy 0.300308 Eh
Thermal correction to Enthalpy 0.301252 Eh
Thermal correction to Gibbs Free Energy 0.234809 Eh
Sum of electronic and zero-point Energies -918.714241 Eh
Sum of electronic and thermal Energies -918.696666 Eh
Sum of electronic and thermal Enthalpies -918.695722 Eh
Sum of electronic and thermal Free Energies -918.762166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9747 2.5519 -2.3543 4.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3172 -101.3149 -119.0276 -4.8537 -3.5826 2.0012

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