GENERAL INFO

Title: 000234651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138036
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: -956.862861180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7286 -0.0422 0.0964 0.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5522 -120.3000 -124.4514 3.3358 -7.8554 -5.2148

JOB |

Energies

Energy Value Units
SCF Done: -956.862756221 Eh
Zero-point correction 0.274374 Eh
Thermal correction to Energy 0.292471 Eh
Thermal correction to Enthalpy 0.293415 Eh
Thermal correction to Gibbs Free Energy 0.226333 Eh
Sum of electronic and zero-point Energies -956.588382 Eh
Sum of electronic and thermal Energies -956.570285 Eh
Sum of electronic and thermal Enthalpies -956.569341 Eh
Sum of electronic and thermal Free Energies -956.636424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7226 -0.1299 0.0570 0.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5426 -116.3262 -127.5446 8.2624 -3.9904 1.4004

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