GENERAL INFO

Title: 000073073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 2 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: -1145.91552464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8810 6.1319 2.3441 7.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1078 -130.7144 -154.6913 -9.4697 -7.1430 -2.3984

JOB |

Energies

Energy Value Units
SCF Done: -1145.91552953 Eh
Zero-point correction 0.366333 Eh
Thermal correction to Energy 0.388104 Eh
Thermal correction to Enthalpy 0.389048 Eh
Thermal correction to Gibbs Free Energy 0.315532 Eh
Sum of electronic and zero-point Energies -1145.549196 Eh
Sum of electronic and thermal Energies -1145.527426 Eh
Sum of electronic and thermal Enthalpies -1145.526481 Eh
Sum of electronic and thermal Free Energies -1145.599997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9060 -6.0863 2.4306 7.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9560 -130.5422 -155.0508 -8.4160 6.8198 2.2872

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