GENERAL INFO

Title: 000187365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 3
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: -918.802933068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4457 -1.6945 2.2793 3.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1741 -112.7198 -121.6375 -5.4050 0.7906 5.0408

JOB |

Energies

Energy Value Units
SCF Done: -918.802882654 Eh
Zero-point correction 0.268380 Eh
Thermal correction to Energy 0.285767 Eh
Thermal correction to Enthalpy 0.286711 Eh
Thermal correction to Gibbs Free Energy 0.222749 Eh
Sum of electronic and zero-point Energies -918.534503 Eh
Sum of electronic and thermal Energies -918.517116 Eh
Sum of electronic and thermal Enthalpies -918.516172 Eh
Sum of electronic and thermal Free Energies -918.580134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8220 1.2858 -2.2769 3.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8415 -106.9080 -122.1278 -4.2371 3.7661 1.5241

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