GENERAL INFO

Title: 000289974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N2O3
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: -1147.09754324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8283 -3.3297 1.4384 6.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3965 -150.1876 -150.0256 -9.9883 1.5794 0.7951

JOB |

Energies

Energy Value Units
SCF Done: -1147.09749360 Eh
Zero-point correction 0.382929 Eh
Thermal correction to Energy 0.406423 Eh
Thermal correction to Enthalpy 0.407367 Eh
Thermal correction to Gibbs Free Energy 0.327008 Eh
Sum of electronic and zero-point Energies -1146.714565 Eh
Sum of electronic and thermal Energies -1146.691071 Eh
Sum of electronic and thermal Enthalpies -1146.690127 Eh
Sum of electronic and thermal Free Energies -1146.770485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7589 -3.7173 0.0128 6.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2220 -149.8163 -149.7182 8.9794 -0.3952 -0.1113

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