GENERAL INFO

Title: 000126522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 4
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: -955.909592842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5168 4.5799 4.3027 7.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9558 -114.6404 -128.5682 13.6221 1.3148 3.4129

JOB |

Energies

Energy Value Units
SCF Done: -955.909504502 Eh
Zero-point correction 0.265501 Eh
Thermal correction to Energy 0.283493 Eh
Thermal correction to Enthalpy 0.284437 Eh
Thermal correction to Gibbs Free Energy 0.218806 Eh
Sum of electronic and zero-point Energies -955.644003 Eh
Sum of electronic and thermal Energies -955.626012 Eh
Sum of electronic and thermal Enthalpies -955.625068 Eh
Sum of electronic and thermal Free Energies -955.690699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9445 5.5992 -4.0898 7.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5861 -121.7061 -128.4051 -6.2901 2.3516 -2.5279

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