GENERAL INFO

Title: 000088184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 3 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: -1238.33645445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7690 -2.3138 -3.7121 5.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9370 -153.2837 -149.6813 -0.5311 21.0130 -6.0378

JOB |

Energies

Energy Value Units
SCF Done: -1238.33648669 Eh
Zero-point correction 0.378894 Eh
Thermal correction to Energy 0.403869 Eh
Thermal correction to Enthalpy 0.404814 Eh
Thermal correction to Gibbs Free Energy 0.321884 Eh
Sum of electronic and zero-point Energies -1237.957592 Eh
Sum of electronic and thermal Energies -1237.932617 Eh
Sum of electronic and thermal Enthalpies -1237.931673 Eh
Sum of electronic and thermal Free Energies -1238.014603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4342 1.4449 4.4122 5.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2572 -150.5070 -149.7881 4.7680 -20.3594 -6.3770

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