GENERAL INFO

Title: 000050910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 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: -1109.07303520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2153 3.8652 -1.2900 4.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3495 -159.5332 -145.1887 16.3960 -5.4639 6.8078

JOB |

Energies

Energy Value Units
SCF Done: -1109.07300328 Eh
Zero-point correction 0.380992 Eh
Thermal correction to Energy 0.403319 Eh
Thermal correction to Enthalpy 0.404264 Eh
Thermal correction to Gibbs Free Energy 0.328198 Eh
Sum of electronic and zero-point Energies -1108.692011 Eh
Sum of electronic and thermal Energies -1108.669684 Eh
Sum of electronic and thermal Enthalpies -1108.668740 Eh
Sum of electronic and thermal Free Energies -1108.744805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0762 4.0184 -1.0276 4.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7143 -161.4729 -144.5714 14.7691 -3.4791 6.4434

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