GENERAL INFO

Title: 000019781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 3
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: -1094.26001274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5900 0.1322 3.6918 4.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1032 -139.1476 -149.2652 -6.8645 -10.2164 -7.1876

JOB |

Energies

Energy Value Units
SCF Done: -1094.26003627 Eh
Zero-point correction 0.410635 Eh
Thermal correction to Energy 0.436646 Eh
Thermal correction to Enthalpy 0.437590 Eh
Thermal correction to Gibbs Free Energy 0.351512 Eh
Sum of electronic and zero-point Energies -1093.849401 Eh
Sum of electronic and thermal Energies -1093.823390 Eh
Sum of electronic and thermal Enthalpies -1093.822446 Eh
Sum of electronic and thermal Free Energies -1093.908524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6920 -0.3874 -3.5986 4.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5831 -140.6737 -148.7406 7.3778 9.3131 -8.1973

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