GENERAL INFO

Title: 000025585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17577
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: -1168.12620576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9904 2.6421 -0.1009 4.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3610 -152.1774 -151.0189 -3.6162 7.6476 2.4482

JOB |

Energies

Energy Value Units
SCF Done: -1168.12621725 Eh
Zero-point correction 0.392683 Eh
Thermal correction to Energy 0.418069 Eh
Thermal correction to Enthalpy 0.419013 Eh
Thermal correction to Gibbs Free Energy 0.335043 Eh
Sum of electronic and zero-point Energies -1167.733534 Eh
Sum of electronic and thermal Energies -1167.708149 Eh
Sum of electronic and thermal Enthalpies -1167.707204 Eh
Sum of electronic and thermal Free Energies -1167.791174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2671 -2.1245 0.4417 4.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4480 -150.8874 -150.7672 6.3307 -12.9706 1.5930

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