GENERAL INFO

Title: 000089116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1208.69052946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8027 -1.5515 -3.1420 3.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7170 -166.8898 -158.9362 -7.4671 -14.2220 0.6415

JOB |

Energies

Energy Value Units
SCF Done: -1208.69049329 Eh
Zero-point correction 0.443892 Eh
Thermal correction to Energy 0.471303 Eh
Thermal correction to Enthalpy 0.472247 Eh
Thermal correction to Gibbs Free Energy 0.384900 Eh
Sum of electronic and zero-point Energies -1208.246602 Eh
Sum of electronic and thermal Energies -1208.219190 Eh
Sum of electronic and thermal Enthalpies -1208.218246 Eh
Sum of electronic and thermal Free Energies -1208.305593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3810 3.5748 0.0532 3.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6712 -149.1814 -165.5435 14.8250 -1.5126 0.6944

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