GENERAL INFO

Title: 000298657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O
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: -886.234130702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7953 1.4092 1.0188 1.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7486 -119.9617 -127.9578 1.7101 7.7979 -3.9923

JOB |

Energies

Energy Value Units
SCF Done: -886.234121880 Eh
Zero-point correction 0.345477 Eh
Thermal correction to Energy 0.364528 Eh
Thermal correction to Enthalpy 0.365473 Eh
Thermal correction to Gibbs Free Energy 0.297396 Eh
Sum of electronic and zero-point Energies -885.888644 Eh
Sum of electronic and thermal Energies -885.869593 Eh
Sum of electronic and thermal Enthalpies -885.868649 Eh
Sum of electronic and thermal Free Energies -885.936726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0500 -1.7426 -0.7840 1.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3188 -125.8106 -125.2942 -5.1324 -3.8194 -7.4571

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