GENERAL INFO

Title: 000242043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O3
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: -958.065343090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7747 -1.0061 1.3197 1.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5112 -107.9314 -127.9152 -3.2733 1.0436 2.7412

JOB |

Energies

Energy Value Units
SCF Done: -958.065347189 Eh
Zero-point correction 0.297989 Eh
Thermal correction to Energy 0.316603 Eh
Thermal correction to Enthalpy 0.317547 Eh
Thermal correction to Gibbs Free Energy 0.249853 Eh
Sum of electronic and zero-point Energies -957.767358 Eh
Sum of electronic and thermal Energies -957.748744 Eh
Sum of electronic and thermal Enthalpies -957.747800 Eh
Sum of electronic and thermal Free Energies -957.815495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7009 -0.5573 1.5975 1.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3113 -108.1575 -128.0808 -2.9275 1.4215 -3.4032

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