GENERAL INFO

Title: 000258585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25N3O4
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: -1316.80072288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9320 3.9365 -0.3544 4.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9398 -152.4591 -180.6018 -1.7194 10.6406 3.1679

JOB |

Energies

Energy Value Units
SCF Done: -1316.80079359 Eh
Zero-point correction 0.435685 Eh
Thermal correction to Energy 0.463086 Eh
Thermal correction to Enthalpy 0.464030 Eh
Thermal correction to Gibbs Free Energy 0.372551 Eh
Sum of electronic and zero-point Energies -1316.365108 Eh
Sum of electronic and thermal Energies -1316.337707 Eh
Sum of electronic and thermal Enthalpies -1316.336763 Eh
Sum of electronic and thermal Free Energies -1316.428243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2361 -2.0180 -1.3945 4.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7768 -181.6643 -179.2229 -10.7484 -7.5840 -8.4233

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