GENERAL INFO

Title: 000178692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -844.860345077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4167 -0.6973 -0.5787 5.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1772 -106.6042 -118.9988 27.1359 1.3350 -1.1802

JOB |

Energies

Energy Value Units
SCF Done: -844.860351084 Eh
Zero-point correction 0.288595 Eh
Thermal correction to Energy 0.305141 Eh
Thermal correction to Enthalpy 0.306086 Eh
Thermal correction to Gibbs Free Energy 0.244446 Eh
Sum of electronic and zero-point Energies -844.571756 Eh
Sum of electronic and thermal Energies -844.555210 Eh
Sum of electronic and thermal Enthalpies -844.554265 Eh
Sum of electronic and thermal Free Energies -844.615905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4075 0.7599 0.5863 5.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9146 -107.1723 -119.0046 -27.1357 -1.3552 -1.2126

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