GENERAL INFO

Title: 000276158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27N3O5
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: -1393.19921771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3083 -5.4289 -3.9040 6.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9210 -154.5176 -179.9203 -22.3600 4.4601 -5.1669

JOB |

Energies

Energy Value Units
SCF Done: -1393.19902109 Eh
Zero-point correction 0.460884 Eh
Thermal correction to Energy 0.490363 Eh
Thermal correction to Enthalpy 0.491307 Eh
Thermal correction to Gibbs Free Energy 0.394930 Eh
Sum of electronic and zero-point Energies -1392.738137 Eh
Sum of electronic and thermal Energies -1392.708658 Eh
Sum of electronic and thermal Enthalpies -1392.707714 Eh
Sum of electronic and thermal Free Energies -1392.804091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3143 5.7207 3.4622 6.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5076 -160.4381 -180.2380 19.5688 -3.7539 -4.5052

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