GENERAL INFO

Title: 000149859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80899
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: -1035.34538594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4038 1.6584 1.5759 2.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1753 -123.3055 -149.8897 -0.7383 3.3810 11.7455

JOB |

Energies

Energy Value Units
SCF Done: -1035.34538825 Eh
Zero-point correction 0.329907 Eh
Thermal correction to Energy 0.349744 Eh
Thermal correction to Enthalpy 0.350689 Eh
Thermal correction to Gibbs Free Energy 0.281975 Eh
Sum of electronic and zero-point Energies -1035.015481 Eh
Sum of electronic and thermal Energies -1034.995644 Eh
Sum of electronic and thermal Enthalpies -1034.994700 Eh
Sum of electronic and thermal Free Energies -1035.063413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4252 1.6464 1.5827 2.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1363 -123.5853 -149.8279 -0.9939 3.4502 11.7285

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