GENERAL INFO

Title: 000291206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O4
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: -955.884414633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6480 -2.2552 -2.2456 4.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2180 -111.3065 -128.5197 7.3445 -2.6524 5.9751

JOB |

Energies

Energy Value Units
SCF Done: -955.884397401 Eh
Zero-point correction 0.264556 Eh
Thermal correction to Energy 0.283733 Eh
Thermal correction to Enthalpy 0.284678 Eh
Thermal correction to Gibbs Free Energy 0.212886 Eh
Sum of electronic and zero-point Energies -955.619842 Eh
Sum of electronic and thermal Energies -955.600664 Eh
Sum of electronic and thermal Enthalpies -955.599720 Eh
Sum of electronic and thermal Free Energies -955.671511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5103 -2.5438 2.0909 4.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8787 -111.7397 -129.1250 -5.0797 -0.3107 -6.3291

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