GENERAL INFO

Title: 000255051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O3
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: -956.838940138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2747 4.7722 2.5095 6.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5436 -128.7605 -130.2670 -7.5175 -2.8827 -4.1566

JOB |

Energies

Energy Value Units
SCF Done: -956.838958734 Eh
Zero-point correction 0.272951 Eh
Thermal correction to Energy 0.291598 Eh
Thermal correction to Enthalpy 0.292543 Eh
Thermal correction to Gibbs Free Energy 0.224376 Eh
Sum of electronic and zero-point Energies -956.566007 Eh
Sum of electronic and thermal Energies -956.547360 Eh
Sum of electronic and thermal Enthalpies -956.546416 Eh
Sum of electronic and thermal Free Energies -956.614583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5807 4.7268 2.1525 6.3085

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9080 -128.6716 -129.6825 -8.3257 -3.4200 -3.8305

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