GENERAL INFO

Title: 000063427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 3 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: -1203.58167049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5259 3.7349 4.9875 6.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5189 -143.8660 -156.6515 -18.0083 -2.6472 5.2090

JOB |

Energies

Energy Value Units
SCF Done: -1203.58169226 Eh
Zero-point correction 0.422999 Eh
Thermal correction to Energy 0.449162 Eh
Thermal correction to Enthalpy 0.450106 Eh
Thermal correction to Gibbs Free Energy 0.364238 Eh
Sum of electronic and zero-point Energies -1203.158694 Eh
Sum of electronic and thermal Energies -1203.132530 Eh
Sum of electronic and thermal Enthalpies -1203.131586 Eh
Sum of electronic and thermal Free Energies -1203.217454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5321 3.6244 -4.8603 6.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1110 -157.0904 -157.2592 20.3142 -3.8850 -3.4333

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