GENERAL INFO

Title: 000176206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 O 2
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: -961.394436100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0674 1.3503 1.4207 2.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1276 -139.3669 -123.2653 -10.8596 -14.9211 -1.4903

JOB |

Energies

Energy Value Units
SCF Done: -961.394371111 Eh
Zero-point correction 0.349341 Eh
Thermal correction to Energy 0.369688 Eh
Thermal correction to Enthalpy 0.370632 Eh
Thermal correction to Gibbs Free Energy 0.295677 Eh
Sum of electronic and zero-point Energies -961.045031 Eh
Sum of electronic and thermal Energies -961.024683 Eh
Sum of electronic and thermal Enthalpies -961.023739 Eh
Sum of electronic and thermal Free Energies -961.098694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0803 -1.8657 -0.5763 2.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7506 -135.5172 -126.7603 16.6577 7.6497 5.8183

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