GENERAL INFO

Title: 000294914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2O5
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: -1298.66097891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8256 2.7466 -0.5519 3.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4485 -165.5857 -160.3013 11.5032 2.0931 -8.9682

JOB |

Energies

Energy Value Units
SCF Done: -1298.66099904 Eh
Zero-point correction 0.417186 Eh
Thermal correction to Energy 0.444395 Eh
Thermal correction to Enthalpy 0.445339 Eh
Thermal correction to Gibbs Free Energy 0.354133 Eh
Sum of electronic and zero-point Energies -1298.243813 Eh
Sum of electronic and thermal Energies -1298.216604 Eh
Sum of electronic and thermal Enthalpies -1298.215660 Eh
Sum of electronic and thermal Free Energies -1298.306866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8507 1.7103 -0.3618 3.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6517 -152.1645 -161.5133 13.2818 6.7301 -7.2154

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