GENERAL INFO

Title: 000047412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30230
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: -882.900168354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6968 1.0315 0.8513 1.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9379 -105.9258 -130.2291 0.9515 -6.2605 4.6995

JOB |

Energies

Energy Value Units
SCF Done: -882.900148826 Eh
Zero-point correction 0.293575 Eh
Thermal correction to Energy 0.311052 Eh
Thermal correction to Enthalpy 0.311996 Eh
Thermal correction to Gibbs Free Energy 0.248791 Eh
Sum of electronic and zero-point Energies -882.606574 Eh
Sum of electronic and thermal Energies -882.589097 Eh
Sum of electronic and thermal Enthalpies -882.588153 Eh
Sum of electronic and thermal Free Energies -882.651357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7531 0.9955 -0.8457 1.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8839 -106.0111 -130.0287 -1.3070 -6.2207 -5.0843

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