GENERAL INFO

Title: 000099641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 1 O 4
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: -1165.73899851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2786 -3.1692 1.6780 3.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1696 -140.3067 -151.6112 -12.9145 4.7653 1.5451

JOB |

Energies

Energy Value Units
SCF Done: -1165.73899259 Eh
Zero-point correction 0.351234 Eh
Thermal correction to Energy 0.373155 Eh
Thermal correction to Enthalpy 0.374099 Eh
Thermal correction to Gibbs Free Energy 0.300618 Eh
Sum of electronic and zero-point Energies -1165.387758 Eh
Sum of electronic and thermal Energies -1165.365838 Eh
Sum of electronic and thermal Enthalpies -1165.364894 Eh
Sum of electronic and thermal Free Energies -1165.438375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2742 -3.2167 1.5890 3.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4119 -140.4181 -151.8051 -12.8959 3.9581 2.1562

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