GENERAL INFO

Title: 000151628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1168.10878207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0626 -0.5561 -0.4326 0.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9508 -144.8253 -151.4285 -0.4794 -0.8096 3.0203

JOB |

Energies

Energy Value Units
SCF Done: -1168.10885501 Eh
Zero-point correction 0.395646 Eh
Thermal correction to Energy 0.418552 Eh
Thermal correction to Enthalpy 0.419496 Eh
Thermal correction to Gibbs Free Energy 0.343758 Eh
Sum of electronic and zero-point Energies -1167.713209 Eh
Sum of electronic and thermal Energies -1167.690303 Eh
Sum of electronic and thermal Enthalpies -1167.689359 Eh
Sum of electronic and thermal Free Energies -1167.765097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0669 0.5266 -0.4673 0.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9503 -145.2262 -151.0098 -0.4278 0.8251 -3.4320

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