GENERAL INFO

Title: 000203042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1054.94984172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6760 -0.2209 -1.1326 2.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3407 -136.7552 -135.8903 -4.7499 -4.0036 -5.7237

JOB |

Energies

Energy Value Units
SCF Done: -1054.94981257 Eh
Zero-point correction 0.385171 Eh
Thermal correction to Energy 0.406813 Eh
Thermal correction to Enthalpy 0.407758 Eh
Thermal correction to Gibbs Free Energy 0.331778 Eh
Sum of electronic and zero-point Energies -1054.564642 Eh
Sum of electronic and thermal Energies -1054.542999 Eh
Sum of electronic and thermal Enthalpies -1054.542055 Eh
Sum of electronic and thermal Free Energies -1054.618035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5399 1.0883 -0.9246 2.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8685 -132.1021 -142.0703 -2.0290 -4.7949 -3.4680

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