GENERAL INFO

Title: 000260539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N2O4
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: -1186.53749186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0546 -1.6950 0.7618 1.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9954 -150.9368 -157.0080 1.3641 -2.0718 -0.3085

JOB |

Energies

Energy Value Units
SCF Done: -1186.53748719 Eh
Zero-point correction 0.427806 Eh
Thermal correction to Energy 0.453367 Eh
Thermal correction to Enthalpy 0.454311 Eh
Thermal correction to Gibbs Free Energy 0.369278 Eh
Sum of electronic and zero-point Energies -1186.109681 Eh
Sum of electronic and thermal Energies -1186.084120 Eh
Sum of electronic and thermal Enthalpies -1186.083176 Eh
Sum of electronic and thermal Free Energies -1186.168210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0095 1.6959 0.7617 1.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9195 -150.7005 -156.9900 0.1265 0.0653 0.4062

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