GENERAL INFO

Title: 000155887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1035.36367985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2904 -2.0240 1.2330 2.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4821 -126.7640 -129.7993 -1.5452 -3.8957 -7.1908

JOB |

Energies

Energy Value Units
SCF Done: -1035.36359365 Eh
Zero-point correction 0.329414 Eh
Thermal correction to Energy 0.349791 Eh
Thermal correction to Enthalpy 0.350735 Eh
Thermal correction to Gibbs Free Energy 0.276693 Eh
Sum of electronic and zero-point Energies -1035.034180 Eh
Sum of electronic and thermal Energies -1035.013803 Eh
Sum of electronic and thermal Enthalpies -1035.012859 Eh
Sum of electronic and thermal Free Energies -1035.086900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4380 2.1629 -0.9108 2.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9368 -124.8821 -132.8706 0.6984 0.3705 -7.4683

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