GENERAL INFO

Title: 000176857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108269
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: -1109.03629217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4633 -1.9267 2.8812 3.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3437 -137.2817 -152.6177 4.7532 -6.7615 -1.5899

JOB |

Energies

Energy Value Units
SCF Done: -1109.03623107 Eh
Zero-point correction 0.376408 Eh
Thermal correction to Energy 0.401494 Eh
Thermal correction to Enthalpy 0.402438 Eh
Thermal correction to Gibbs Free Energy 0.315505 Eh
Sum of electronic and zero-point Energies -1108.659824 Eh
Sum of electronic and thermal Energies -1108.634737 Eh
Sum of electronic and thermal Enthalpies -1108.633793 Eh
Sum of electronic and thermal Free Energies -1108.720726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7217 0.5240 -3.3042 3.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9123 -140.5436 -151.6477 -0.0657 8.9257 -2.8251

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