GENERAL INFO

Title: 000176847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105368
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: -1109.04476651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4596 -0.4366 -3.2412 4.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4800 -143.7380 -153.7641 -1.4944 4.3545 -8.4649

JOB |

Energies

Energy Value Units
SCF Done: -1109.04472071 Eh
Zero-point correction 0.376607 Eh
Thermal correction to Energy 0.400633 Eh
Thermal correction to Enthalpy 0.401577 Eh
Thermal correction to Gibbs Free Energy 0.318397 Eh
Sum of electronic and zero-point Energies -1108.668114 Eh
Sum of electronic and thermal Energies -1108.644087 Eh
Sum of electronic and thermal Enthalpies -1108.643143 Eh
Sum of electronic and thermal Free Energies -1108.726324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4064 -3.0669 -1.2460 4.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2775 -157.7681 -138.7174 2.2905 3.5012 1.0385

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