GENERAL INFO

Title: 000236815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O
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: -806.561156225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2062 2.5744 1.7533 3.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7251 -108.7924 -121.0570 6.2056 3.5557 7.5936

JOB |

Energies

Energy Value Units
SCF Done: -806.561142583 Eh
Zero-point correction 0.266881 Eh
Thermal correction to Energy 0.281962 Eh
Thermal correction to Enthalpy 0.282907 Eh
Thermal correction to Gibbs Free Energy 0.222984 Eh
Sum of electronic and zero-point Energies -806.294262 Eh
Sum of electronic and thermal Energies -806.279180 Eh
Sum of electronic and thermal Enthalpies -806.278236 Eh
Sum of electronic and thermal Free Energies -806.338158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9855 3.1620 0.4329 3.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7759 -105.7003 -124.7832 5.6507 0.5288 -0.6292

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