GENERAL INFO

Title: 000051014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -997.286931013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5406 1.4700 -0.3642 1.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7111 -126.5191 -139.5555 4.4244 -7.1309 -0.3162

JOB |

Energies

Energy Value Units
SCF Done: -997.286956877 Eh
Zero-point correction 0.325905 Eh
Thermal correction to Energy 0.345756 Eh
Thermal correction to Enthalpy 0.346700 Eh
Thermal correction to Gibbs Free Energy 0.278695 Eh
Sum of electronic and zero-point Energies -996.961051 Eh
Sum of electronic and thermal Energies -996.941201 Eh
Sum of electronic and thermal Enthalpies -996.940257 Eh
Sum of electronic and thermal Free Energies -997.008262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5727 -1.4625 -0.3442 1.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0578 -126.2769 -139.5258 4.7392 7.1366 0.3272

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