GENERAL INFO

Title: 000289943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29N3O5
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: -1394.33219993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3543 2.2872 -3.1662 3.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9962 -168.3161 -187.9122 23.0506 14.0892 -9.0707

JOB |

Energies

Energy Value Units
SCF Done: -1394.33221702 Eh
Zero-point correction 0.483515 Eh
Thermal correction to Energy 0.513027 Eh
Thermal correction to Enthalpy 0.513971 Eh
Thermal correction to Gibbs Free Energy 0.419053 Eh
Sum of electronic and zero-point Energies -1393.848702 Eh
Sum of electronic and thermal Energies -1393.819190 Eh
Sum of electronic and thermal Enthalpies -1393.818246 Eh
Sum of electronic and thermal Free Energies -1393.913164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5280 -2.8528 -2.6386 3.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0648 -165.4027 -192.8191 19.8087 -16.9386 4.7378

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