GENERAL INFO

Title: 000296522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO4
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: -1165.74676423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0283 1.4188 -0.0144 2.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9287 -146.5095 -149.2297 2.1281 0.0166 -0.0671

JOB |

Energies

Energy Value Units
SCF Done: -1165.74675365 Eh
Zero-point correction 0.349357 Eh
Thermal correction to Energy 0.373132 Eh
Thermal correction to Enthalpy 0.374076 Eh
Thermal correction to Gibbs Free Energy 0.296508 Eh
Sum of electronic and zero-point Energies -1165.397396 Eh
Sum of electronic and thermal Energies -1165.373622 Eh
Sum of electronic and thermal Enthalpies -1165.372677 Eh
Sum of electronic and thermal Free Energies -1165.450245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0481 1.3901 0.0147 2.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8804 -146.5680 -149.2293 -1.6216 0.0329 0.0714

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