GENERAL INFO

Title: 000202803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1094.24559898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6253 -4.4331 6.1037 7.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6689 -139.9991 -148.2778 -2.1840 -1.7438 -1.2558

JOB |

Energies

Energy Value Units
SCF Done: -1094.24553521 Eh
Zero-point correction 0.412331 Eh
Thermal correction to Energy 0.437115 Eh
Thermal correction to Enthalpy 0.438059 Eh
Thermal correction to Gibbs Free Energy 0.356676 Eh
Sum of electronic and zero-point Energies -1093.833205 Eh
Sum of electronic and thermal Energies -1093.808421 Eh
Sum of electronic and thermal Enthalpies -1093.807476 Eh
Sum of electronic and thermal Free Energies -1093.888859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4952 -5.0746 5.9846 7.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3266 -139.7220 -149.0763 -0.6485 -2.4311 -1.1665

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