GENERAL INFO

Title: 000053264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33476
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: -918.771371289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2994 -0.8816 -0.8639 1.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0304 -111.2053 -125.5043 10.2903 -2.3321 1.1758

JOB |

Energies

Energy Value Units
SCF Done: -918.771368658 Eh
Zero-point correction 0.270985 Eh
Thermal correction to Energy 0.286985 Eh
Thermal correction to Enthalpy 0.287929 Eh
Thermal correction to Gibbs Free Energy 0.228505 Eh
Sum of electronic and zero-point Energies -918.500383 Eh
Sum of electronic and thermal Energies -918.484384 Eh
Sum of electronic and thermal Enthalpies -918.483439 Eh
Sum of electronic and thermal Free Energies -918.542864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3129 -0.8843 0.8563 1.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8574 -111.5407 -125.5191 -10.0080 -2.5701 -1.0390

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