GENERAL INFO

Title: 000117000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -919.975532696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3575 1.6968 -4.2874 4.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1001 -108.4559 -124.5598 -3.9532 -1.7840 5.7535

JOB |

Energies

Energy Value Units
SCF Done: -919.975529251 Eh
Zero-point correction 0.287601 Eh
Thermal correction to Energy 0.306629 Eh
Thermal correction to Enthalpy 0.307573 Eh
Thermal correction to Gibbs Free Energy 0.237029 Eh
Sum of electronic and zero-point Energies -919.687928 Eh
Sum of electronic and thermal Energies -919.668901 Eh
Sum of electronic and thermal Enthalpies -919.667956 Eh
Sum of electronic and thermal Free Energies -919.738501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6627 -1.4575 -4.3389 4.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0845 -108.1280 -126.1266 -4.4910 -0.0534 -5.2137

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