GENERAL INFO

Title: 000224812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130678
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: -1165.79827257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9682 -1.7278 1.4194 2.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4262 -140.6190 -153.3821 -4.9448 3.0579 -1.0901

JOB |

Energies

Energy Value Units
SCF Done: -1165.79829161 Eh
Zero-point correction 0.349449 Eh
Thermal correction to Energy 0.373299 Eh
Thermal correction to Enthalpy 0.374243 Eh
Thermal correction to Gibbs Free Energy 0.293837 Eh
Sum of electronic and zero-point Energies -1165.448843 Eh
Sum of electronic and thermal Energies -1165.424992 Eh
Sum of electronic and thermal Enthalpies -1165.424048 Eh
Sum of electronic and thermal Free Energies -1165.504454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4154 -1.0075 1.7085 2.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4695 -142.6861 -153.9863 2.6820 2.0364 -2.2649

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