GENERAL INFO

Title: 000215159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO6
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: -1278.01371181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5944 -0.8520 0.6160 1.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9077 -149.4414 -156.5168 -13.8966 -5.1038 -4.8933

JOB |

Energies

Energy Value Units
SCF Done: -1278.01366318 Eh
Zero-point correction 0.351542 Eh
Thermal correction to Energy 0.376936 Eh
Thermal correction to Enthalpy 0.377880 Eh
Thermal correction to Gibbs Free Energy 0.293596 Eh
Sum of electronic and zero-point Energies -1277.662121 Eh
Sum of electronic and thermal Energies -1277.636727 Eh
Sum of electronic and thermal Enthalpies -1277.635783 Eh
Sum of electronic and thermal Free Energies -1277.720067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7299 -0.7857 0.5550 1.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5607 -143.7752 -156.9615 -9.8435 -6.5054 -1.8102

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