GENERAL INFO

Title: 000160717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -991.807942360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3737 -1.6395 -1.7266 2.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4426 -120.4240 -121.6667 -0.1279 -2.1115 -7.3638

JOB |

Energies

Energy Value Units
SCF Done: -991.807954791 Eh
Zero-point correction 0.241493 Eh
Thermal correction to Energy 0.259565 Eh
Thermal correction to Enthalpy 0.260509 Eh
Thermal correction to Gibbs Free Energy 0.195530 Eh
Sum of electronic and zero-point Energies -991.566462 Eh
Sum of electronic and thermal Energies -991.548390 Eh
Sum of electronic and thermal Enthalpies -991.547446 Eh
Sum of electronic and thermal Free Energies -991.612425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3723 -1.6264 1.7392 2.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4306 -120.1693 -121.8370 -0.0910 -2.0557 7.3452

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