GENERAL INFO

Title: 000178853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 2 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: -1221.06538934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1405 2.4773 0.6760 4.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1164 -130.5130 -156.4604 -3.0691 -7.2295 7.2459

JOB |

Energies

Energy Value Units
SCF Done: -1221.06532382 Eh
Zero-point correction 0.363911 Eh
Thermal correction to Energy 0.389213 Eh
Thermal correction to Enthalpy 0.390157 Eh
Thermal correction to Gibbs Free Energy 0.305080 Eh
Sum of electronic and zero-point Energies -1220.701412 Eh
Sum of electronic and thermal Energies -1220.676111 Eh
Sum of electronic and thermal Enthalpies -1220.675167 Eh
Sum of electronic and thermal Free Energies -1220.760244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8498 -2.9043 -0.6934 4.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3967 -130.7273 -157.9341 4.8409 6.6577 4.5840

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