GENERAL INFO

Title: 000178690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104426
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: -917.834876881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0761 0.6982 0.4076 0.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6682 -103.7327 -120.7480 3.2136 4.9860 2.6310

JOB |

Energies

Energy Value Units
SCF Done: -917.834898302 Eh
Zero-point correction 0.263436 Eh
Thermal correction to Energy 0.279616 Eh
Thermal correction to Enthalpy 0.280561 Eh
Thermal correction to Gibbs Free Energy 0.221355 Eh
Sum of electronic and zero-point Energies -917.571463 Eh
Sum of electronic and thermal Energies -917.555282 Eh
Sum of electronic and thermal Enthalpies -917.554338 Eh
Sum of electronic and thermal Free Energies -917.613543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0438 0.6985 -0.4117 0.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3658 -103.8983 -120.7489 -3.3492 5.1268 -2.5427

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