GENERAL INFO

Title: 000207082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 1 O 3
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: -1091.82773785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0742 0.5419 -1.2228 1.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0874 -129.7179 -149.5098 -4.9024 -2.2742 -6.0822

JOB |

Energies

Energy Value Units
SCF Done: -1091.82763764 Eh
Zero-point correction 0.373734 Eh
Thermal correction to Energy 0.393072 Eh
Thermal correction to Enthalpy 0.394016 Eh
Thermal correction to Gibbs Free Energy 0.324248 Eh
Sum of electronic and zero-point Energies -1091.453903 Eh
Sum of electronic and thermal Energies -1091.434566 Eh
Sum of electronic and thermal Enthalpies -1091.433621 Eh
Sum of electronic and thermal Free Energies -1091.503390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2728 0.6437 -0.9532 1.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7144 -130.8230 -151.1286 -6.9515 -4.4417 0.9472

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