GENERAL INFO

Title: 000185142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111411
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: -1131.21323660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3998 -0.4654 1.2822 1.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2470 -138.4861 -147.4414 0.4424 -4.0125 1.5488

JOB |

Energies

Energy Value Units
SCF Done: -1131.21322456 Eh
Zero-point correction 0.413685 Eh
Thermal correction to Energy 0.436883 Eh
Thermal correction to Enthalpy 0.437827 Eh
Thermal correction to Gibbs Free Energy 0.360323 Eh
Sum of electronic and zero-point Energies -1130.799539 Eh
Sum of electronic and thermal Energies -1130.776341 Eh
Sum of electronic and thermal Enthalpies -1130.775397 Eh
Sum of electronic and thermal Free Energies -1130.852902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3612 -0.5099 -1.3066 1.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9311 -138.5766 -147.2267 -0.2769 -3.4257 -1.7004

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