GENERAL INFO

Title: 000054410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1168.15525700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1357 3.7533 -1.5075 4.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7643 -159.6534 -165.7139 6.6732 -21.9952 1.5342

JOB |

Energies

Energy Value Units
SCF Done: -1168.15523263 Eh
Zero-point correction 0.395349 Eh
Thermal correction to Energy 0.420230 Eh
Thermal correction to Enthalpy 0.421174 Eh
Thermal correction to Gibbs Free Energy 0.335287 Eh
Sum of electronic and zero-point Energies -1167.759884 Eh
Sum of electronic and thermal Energies -1167.735003 Eh
Sum of electronic and thermal Enthalpies -1167.734059 Eh
Sum of electronic and thermal Free Energies -1167.819946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5680 -3.8972 0.0653 4.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5524 -159.1164 -167.4519 19.7620 10.2080 -4.3627

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