GENERAL INFO

Title: 000168856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: -1036.54291989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6733 -1.0004 0.2339 1.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7925 -132.0133 -124.1660 -0.3773 11.7797 4.3798

JOB |

Energies

Energy Value Units
SCF Done: -1036.54287946 Eh
Zero-point correction 0.351646 Eh
Thermal correction to Energy 0.373381 Eh
Thermal correction to Enthalpy 0.374325 Eh
Thermal correction to Gibbs Free Energy 0.298634 Eh
Sum of electronic and zero-point Energies -1036.191233 Eh
Sum of electronic and thermal Energies -1036.169499 Eh
Sum of electronic and thermal Enthalpies -1036.168555 Eh
Sum of electronic and thermal Free Energies -1036.244245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6931 0.9531 0.3471 1.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2944 -130.7974 -124.8871 0.9097 -11.9011 -5.1105

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