GENERAL INFO

Title: 000256315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O3
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: -959.173492263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4388 -1.6862 -1.5308 2.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3274 -116.0421 -127.9814 -10.4712 -1.5608 7.5471

JOB |

Energies

Energy Value Units
SCF Done: -959.173504515 Eh
Zero-point correction 0.316367 Eh
Thermal correction to Energy 0.337110 Eh
Thermal correction to Enthalpy 0.338054 Eh
Thermal correction to Gibbs Free Energy 0.265269 Eh
Sum of electronic and zero-point Energies -958.857137 Eh
Sum of electronic and thermal Energies -958.836394 Eh
Sum of electronic and thermal Enthalpies -958.835450 Eh
Sum of electronic and thermal Free Energies -958.908236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3961 -2.2570 0.4622 2.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8456 -111.8859 -131.2038 9.2975 4.4697 1.8045

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