GENERAL INFO

Title: 000158142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1169.33243822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2090 2.9486 0.4601 3.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2357 -162.7190 -144.9244 13.7297 6.2666 2.4527

JOB |

Energies

Energy Value Units
SCF Done: -1169.33238580 Eh
Zero-point correction 0.412657 Eh
Thermal correction to Energy 0.438723 Eh
Thermal correction to Enthalpy 0.439667 Eh
Thermal correction to Gibbs Free Energy 0.356273 Eh
Sum of electronic and zero-point Energies -1168.919729 Eh
Sum of electronic and thermal Energies -1168.893663 Eh
Sum of electronic and thermal Enthalpies -1168.892718 Eh
Sum of electronic and thermal Free Energies -1168.976113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9852 -3.0563 -0.2311 3.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6354 -162.9667 -148.1084 13.8978 -0.1062 -4.5328

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