GENERAL INFO

Title: 000050352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32929
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: -997.272478061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8325 1.5629 -0.4012 1.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1415 -129.7247 -135.2848 -7.8379 4.3553 -5.2045

JOB |

Energies

Energy Value Units
SCF Done: -997.272566698 Eh
Zero-point correction 0.325456 Eh
Thermal correction to Energy 0.345373 Eh
Thermal correction to Enthalpy 0.346318 Eh
Thermal correction to Gibbs Free Energy 0.277826 Eh
Sum of electronic and zero-point Energies -996.947111 Eh
Sum of electronic and thermal Energies -996.927193 Eh
Sum of electronic and thermal Enthalpies -996.926249 Eh
Sum of electronic and thermal Free Energies -996.994741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9153 -1.4977 -0.4630 1.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1588 -129.3816 -134.7193 -7.6483 -4.4944 5.7463

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