GENERAL INFO

Title: 000192377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 25 N 1 O 6
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: -1586.05478773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 2.1544 1.3760 2.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6773 -207.6645 -196.8589 -2.9527 -0.0158 2.1600

JOB |

Energies

Energy Value Units
SCF Done: -1586.05464327 Eh
Zero-point correction 0.464957 Eh
Thermal correction to Energy 0.496774 Eh
Thermal correction to Enthalpy 0.497718 Eh
Thermal correction to Gibbs Free Energy 0.397363 Eh
Sum of electronic and zero-point Energies -1585.589686 Eh
Sum of electronic and thermal Energies -1585.557869 Eh
Sum of electronic and thermal Enthalpies -1585.556925 Eh
Sum of electronic and thermal Free Energies -1585.657280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3585 -2.0032 1.5475 2.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4385 -207.2359 -196.6020 6.6381 1.8128 -0.9425

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