GENERAL INFO

Title: 000053482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1166.94751255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3032 -2.3399 0.4901 4.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0918 -149.8818 -147.8156 -7.7197 -5.0189 -5.3765

JOB |

Energies

Energy Value Units
SCF Done: -1166.94752157 Eh
Zero-point correction 0.371285 Eh
Thermal correction to Energy 0.395945 Eh
Thermal correction to Enthalpy 0.396889 Eh
Thermal correction to Gibbs Free Energy 0.313964 Eh
Sum of electronic and zero-point Energies -1166.576236 Eh
Sum of electronic and thermal Energies -1166.551577 Eh
Sum of electronic and thermal Enthalpies -1166.550633 Eh
Sum of electronic and thermal Free Energies -1166.633557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2715 -2.3865 0.4774 4.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3034 -149.2232 -148.0376 -8.3058 -5.0424 -5.4374

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