GENERAL INFO

Title: 000003745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1756
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: -919.998184937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3624 6.4266 -1.0898 6.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7886 -128.7853 -127.5177 -3.5717 1.0942 0.3145

JOB |

Energies

Energy Value Units
SCF Done: -919.998110903 Eh
Zero-point correction 0.290447 Eh
Thermal correction to Energy 0.307911 Eh
Thermal correction to Enthalpy 0.308855 Eh
Thermal correction to Gibbs Free Energy 0.244983 Eh
Sum of electronic and zero-point Energies -919.707664 Eh
Sum of electronic and thermal Energies -919.690200 Eh
Sum of electronic and thermal Enthalpies -919.689256 Eh
Sum of electronic and thermal Free Energies -919.753128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6339 -6.4973 -0.1051 6.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7585 -129.4643 -127.4591 -1.1545 0.4353 -0.2970

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