GENERAL INFO

Title: 000040305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1166.15586494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9606 5.6302 -1.0421 5.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0709 -113.9397 -147.1405 -21.4885 8.7732 -1.2763

JOB |

Energies

Energy Value Units
SCF Done: -1166.15586316 Eh
Zero-point correction 0.363759 Eh
Thermal correction to Energy 0.387421 Eh
Thermal correction to Enthalpy 0.388366 Eh
Thermal correction to Gibbs Free Energy 0.311445 Eh
Sum of electronic and zero-point Energies -1165.792104 Eh
Sum of electronic and thermal Energies -1165.768442 Eh
Sum of electronic and thermal Enthalpies -1165.767497 Eh
Sum of electronic and thermal Free Energies -1165.844418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1304 5.6349 0.0458 5.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7547 -114.5522 -146.9825 21.9587 5.6057 -3.4301

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