GENERAL INFO

Title: 000049676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1132.25521018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6843 4.0699 0.1859 4.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2114 -166.4979 -156.1361 2.1394 -2.9016 -2.6246

JOB |

Energies

Energy Value Units
SCF Done: -1132.25522624 Eh
Zero-point correction 0.417902 Eh
Thermal correction to Energy 0.443333 Eh
Thermal correction to Enthalpy 0.444277 Eh
Thermal correction to Gibbs Free Energy 0.362112 Eh
Sum of electronic and zero-point Energies -1131.837324 Eh
Sum of electronic and thermal Energies -1131.811894 Eh
Sum of electronic and thermal Enthalpies -1131.810950 Eh
Sum of electronic and thermal Free Energies -1131.893115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2875 -3.6851 -0.7944 4.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6444 -165.8463 -157.3071 6.1697 1.1231 -4.1131

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