GENERAL INFO

Title: 000185942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110795
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: -1130.06749715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4434 -2.5200 -0.4673 3.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7001 -143.5804 -150.0086 10.4782 7.0426 2.8796

JOB |

Energies

Energy Value Units
SCF Done: -1130.06747444 Eh
Zero-point correction 0.389652 Eh
Thermal correction to Energy 0.413197 Eh
Thermal correction to Enthalpy 0.414141 Eh
Thermal correction to Gibbs Free Energy 0.337127 Eh
Sum of electronic and zero-point Energies -1129.677822 Eh
Sum of electronic and thermal Energies -1129.654278 Eh
Sum of electronic and thermal Enthalpies -1129.653333 Eh
Sum of electronic and thermal Free Energies -1129.730348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4331 2.5551 0.3053 3.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4005 -142.7884 -150.5750 -11.3648 -5.3304 2.2576

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