GENERAL INFO

Title: 000086388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53640
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: -1091.79123148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3799 5.5303 -2.6100 6.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9787 -149.7559 -160.8005 -2.4276 16.5541 16.5866

JOB |

Energies

Energy Value Units
SCF Done: -1091.79126028 Eh
Zero-point correction 0.364696 Eh
Thermal correction to Energy 0.389246 Eh
Thermal correction to Enthalpy 0.390190 Eh
Thermal correction to Gibbs Free Energy 0.308104 Eh
Sum of electronic and zero-point Energies -1091.426564 Eh
Sum of electronic and thermal Energies -1091.402014 Eh
Sum of electronic and thermal Enthalpies -1091.401070 Eh
Sum of electronic and thermal Free Energies -1091.483156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8478 5.9358 -0.8059 6.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9671 -158.4740 -151.8259 -10.8309 14.1950 16.0254

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