GENERAL INFO

Title: 000182507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114051
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: -1109.08376512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0877 -3.3050 -1.2669 4.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7237 -134.7155 -149.8911 -1.3045 2.3511 -3.4670

JOB |

Energies

Energy Value Units
SCF Done: -1109.08379381 Eh
Zero-point correction 0.378944 Eh
Thermal correction to Energy 0.402300 Eh
Thermal correction to Enthalpy 0.403245 Eh
Thermal correction to Gibbs Free Energy 0.325047 Eh
Sum of electronic and zero-point Energies -1108.704850 Eh
Sum of electronic and thermal Energies -1108.681493 Eh
Sum of electronic and thermal Enthalpies -1108.680549 Eh
Sum of electronic and thermal Free Energies -1108.758747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8331 2.1832 2.0225 4.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5984 -135.7288 -150.3806 3.5476 -1.6958 1.3775

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