GENERAL INFO

Title: 000145554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 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: -1148.28180616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6474 -0.8895 4.1640 5.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6795 -155.3210 -155.2981 1.1270 -8.2613 -1.3982

JOB |

Energies

Energy Value Units
SCF Done: -1148.28184081 Eh
Zero-point correction 0.402594 Eh
Thermal correction to Energy 0.429224 Eh
Thermal correction to Enthalpy 0.430168 Eh
Thermal correction to Gibbs Free Energy 0.340172 Eh
Sum of electronic and zero-point Energies -1147.879247 Eh
Sum of electronic and thermal Energies -1147.852617 Eh
Sum of electronic and thermal Enthalpies -1147.851672 Eh
Sum of electronic and thermal Free Energies -1147.941669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6083 -4.2914 0.0143 5.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2427 -152.7518 -155.8951 -7.0403 -0.1857 0.0786

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