GENERAL INFO

Title: 000122335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1130.14911244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1011 -2.6852 3.7918 5.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4208 -140.0585 -140.9122 12.3004 4.2183 6.7315

JOB |

Energies

Energy Value Units
SCF Done: -1130.14902155 Eh
Zero-point correction 0.385329 Eh
Thermal correction to Energy 0.410358 Eh
Thermal correction to Enthalpy 0.411302 Eh
Thermal correction to Gibbs Free Energy 0.324249 Eh
Sum of electronic and zero-point Energies -1129.763692 Eh
Sum of electronic and thermal Energies -1129.738664 Eh
Sum of electronic and thermal Enthalpies -1129.737720 Eh
Sum of electronic and thermal Free Energies -1129.824773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7879 -4.0347 -2.5559 5.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0792 -145.9263 -134.9133 -9.9500 8.1442 -4.7763

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