GENERAL INFO

Title: 000299798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2O3
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: -1187.59132886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7494 -1.2797 2.5246 2.9279

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7516 -174.6396 -159.7890 -6.9514 -2.8284 -8.4683

JOB |

Energies

Energy Value Units
SCF Done: -1187.59134765 Eh
Zero-point correction 0.436761 Eh
Thermal correction to Energy 0.462647 Eh
Thermal correction to Enthalpy 0.463591 Eh
Thermal correction to Gibbs Free Energy 0.375017 Eh
Sum of electronic and zero-point Energies -1187.154587 Eh
Sum of electronic and thermal Energies -1187.128701 Eh
Sum of electronic and thermal Enthalpies -1187.127757 Eh
Sum of electronic and thermal Free Energies -1187.216330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5667 0.5277 -2.8238 2.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3632 -178.5259 -156.7111 6.1072 2.4507 -2.5176

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