GENERAL INFO

Title: 000284924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O3
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: -918.780578899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7407 2.2948 0.8542 3.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8088 -115.0346 -126.8563 -12.5693 -4.8797 4.7019

JOB |

Energies

Energy Value Units
SCF Done: -918.780615901 Eh
Zero-point correction 0.268280 Eh
Thermal correction to Energy 0.285906 Eh
Thermal correction to Enthalpy 0.286850 Eh
Thermal correction to Gibbs Free Energy 0.221317 Eh
Sum of electronic and zero-point Energies -918.512336 Eh
Sum of electronic and thermal Energies -918.494710 Eh
Sum of electronic and thermal Enthalpies -918.493766 Eh
Sum of electronic and thermal Free Energies -918.559299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7617 2.4335 0.0035 3.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3487 -112.6414 -128.4929 -13.7675 0.0387 0.0209

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