GENERAL INFO

Title: 000183999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1131.28514042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6427 2.4093 0.6452 2.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5811 -140.9418 -143.3159 10.1635 1.3519 7.5133

JOB |

Energies

Energy Value Units
SCF Done: -1131.28516592 Eh
Zero-point correction 0.410225 Eh
Thermal correction to Energy 0.435950 Eh
Thermal correction to Enthalpy 0.436894 Eh
Thermal correction to Gibbs Free Energy 0.350328 Eh
Sum of electronic and zero-point Energies -1130.874941 Eh
Sum of electronic and thermal Energies -1130.849216 Eh
Sum of electronic and thermal Enthalpies -1130.848272 Eh
Sum of electronic and thermal Free Energies -1130.934838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7471 2.4485 -0.2812 2.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5934 -138.4669 -145.0064 -10.5050 1.6914 -7.8378

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