GENERAL INFO

Title: 000170578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -917.836297805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9021 0.6725 -3.3624 3.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8924 -100.2050 -126.4976 1.2399 7.5911 0.3393

JOB |

Energies

Energy Value Units
SCF Done: -917.836290697 Eh
Zero-point correction 0.260066 Eh
Thermal correction to Energy 0.277400 Eh
Thermal correction to Enthalpy 0.278344 Eh
Thermal correction to Gibbs Free Energy 0.214020 Eh
Sum of electronic and zero-point Energies -917.576225 Eh
Sum of electronic and thermal Energies -917.558891 Eh
Sum of electronic and thermal Enthalpies -917.557947 Eh
Sum of electronic and thermal Free Energies -917.622271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8451 0.7554 3.3598 3.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3069 -100.2341 -127.0340 -1.0434 6.5334 -0.8585

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