GENERAL INFO

Title: 000161749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 1 O 4
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: -1206.21363014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8868 0.3905 -0.1083 0.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1150 -142.7669 -161.4688 7.7023 5.2314 -10.6731

JOB |

Energies

Energy Value Units
SCF Done: -1206.21360127 Eh
Zero-point correction 0.403453 Eh
Thermal correction to Energy 0.427511 Eh
Thermal correction to Enthalpy 0.428455 Eh
Thermal correction to Gibbs Free Energy 0.350485 Eh
Sum of electronic and zero-point Energies -1205.810148 Eh
Sum of electronic and thermal Energies -1205.786090 Eh
Sum of electronic and thermal Enthalpies -1205.785146 Eh
Sum of electronic and thermal Free Energies -1205.863116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7672 0.5888 -0.1223 0.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6208 -138.4087 -162.1570 8.9692 6.9049 -9.1125

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