GENERAL INFO

Title: 000047413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 O 2
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: -882.899215388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0559 0.4095 -0.5077 1.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4061 -108.9778 -130.5511 1.6939 -2.3411 7.7454

JOB |

Energies

Energy Value Units
SCF Done: -882.899218711 Eh
Zero-point correction 0.293678 Eh
Thermal correction to Energy 0.311121 Eh
Thermal correction to Enthalpy 0.312065 Eh
Thermal correction to Gibbs Free Energy 0.248853 Eh
Sum of electronic and zero-point Energies -882.605540 Eh
Sum of electronic and thermal Energies -882.588098 Eh
Sum of electronic and thermal Enthalpies -882.587153 Eh
Sum of electronic and thermal Free Energies -882.650366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0639 0.3939 -0.5035 1.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1138 -109.1393 -130.4716 1.6898 -2.2143 7.9104

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