GENERAL INFO

Title: 000123964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91043
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: -955.935295563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2028 4.5176 1.8833 4.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9466 -119.1077 -127.7806 10.9029 -6.1735 -2.1832

JOB |

Energies

Energy Value Units
SCF Done: -955.935322156 Eh
Zero-point correction 0.266299 Eh
Thermal correction to Energy 0.284847 Eh
Thermal correction to Enthalpy 0.285791 Eh
Thermal correction to Gibbs Free Energy 0.218418 Eh
Sum of electronic and zero-point Energies -955.669023 Eh
Sum of electronic and thermal Energies -955.650475 Eh
Sum of electronic and thermal Enthalpies -955.649531 Eh
Sum of electronic and thermal Free Energies -955.716904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3449 -4.5041 -1.8946 4.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3204 -122.5333 -128.0052 -7.9682 5.9580 -1.4692

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