GENERAL INFO

Title: 000077276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 1 O 4
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: -1164.63633488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9589 5.6675 1.0046 5.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8276 -143.9676 -157.6767 11.9028 3.8712 2.0932

JOB |

Energies

Energy Value Units
SCF Done: -1164.63630927 Eh
Zero-point correction 0.330064 Eh
Thermal correction to Energy 0.351589 Eh
Thermal correction to Enthalpy 0.352533 Eh
Thermal correction to Gibbs Free Energy 0.277685 Eh
Sum of electronic and zero-point Energies -1164.306245 Eh
Sum of electronic and thermal Energies -1164.284720 Eh
Sum of electronic and thermal Enthalpies -1164.283776 Eh
Sum of electronic and thermal Free Energies -1164.358624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0940 5.7309 0.0112 5.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4098 -144.4818 -158.0587 -11.0594 0.0008 0.1143

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