GENERAL INFO

Title: 000125526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 5
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: -992.997882388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8462 -0.4929 -1.1942 2.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5289 -133.0691 -119.0229 20.3690 -10.5910 -2.0611

JOB |

Energies

Energy Value Units
SCF Done: -992.997896583 Eh
Zero-point correction 0.264984 Eh
Thermal correction to Energy 0.282935 Eh
Thermal correction to Enthalpy 0.283880 Eh
Thermal correction to Gibbs Free Energy 0.218993 Eh
Sum of electronic and zero-point Energies -992.732913 Eh
Sum of electronic and thermal Energies -992.714961 Eh
Sum of electronic and thermal Enthalpies -992.714017 Eh
Sum of electronic and thermal Free Energies -992.778903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8463 -0.4207 -1.2219 2.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2501 -132.9128 -119.3519 20.8391 -9.2338 -2.8718

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