GENERAL INFO

Title: 000226678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O2
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: -881.731324218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7419 3.5910 -1.4018 4.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3948 -126.7778 -112.7523 14.5505 -4.8244 -2.1287

JOB |

Energies

Energy Value Units
SCF Done: -881.731320296 Eh
Zero-point correction 0.272739 Eh
Thermal correction to Energy 0.288645 Eh
Thermal correction to Enthalpy 0.289589 Eh
Thermal correction to Gibbs Free Energy 0.228269 Eh
Sum of electronic and zero-point Energies -881.458582 Eh
Sum of electronic and thermal Energies -881.442675 Eh
Sum of electronic and thermal Enthalpies -881.441731 Eh
Sum of electronic and thermal Free Energies -881.503051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7050 -3.6548 -1.3050 4.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8840 -126.8580 -112.9027 14.4080 4.4188 2.4451

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