GENERAL INFO

Title: 000160304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -993.903942014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2850 -1.9027 -1.2894 2.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4951 -118.3919 -136.8604 21.5717 6.7351 -10.8848

JOB |

Energies

Energy Value Units
SCF Done: -993.903951109 Eh
Zero-point correction 0.273579 Eh
Thermal correction to Energy 0.291336 Eh
Thermal correction to Enthalpy 0.292280 Eh
Thermal correction to Gibbs Free Energy 0.228512 Eh
Sum of electronic and zero-point Energies -993.630373 Eh
Sum of electronic and thermal Energies -993.612615 Eh
Sum of electronic and thermal Enthalpies -993.611671 Eh
Sum of electronic and thermal Free Energies -993.675440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2906 -1.8747 -1.3285 2.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5075 -118.0326 -137.2301 21.2926 7.2429 -10.4256

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