GENERAL INFO

Title: 000108526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 3 O 1
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: -1130.60529744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9111 3.9697 -0.8110 6.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7999 -178.3492 -151.7395 0.1932 2.9205 1.6926

JOB |

Energies

Energy Value Units
SCF Done: -1130.60523385 Eh
Zero-point correction 0.448791 Eh
Thermal correction to Energy 0.474627 Eh
Thermal correction to Enthalpy 0.475572 Eh
Thermal correction to Gibbs Free Energy 0.392325 Eh
Sum of electronic and zero-point Energies -1130.156443 Eh
Sum of electronic and thermal Energies -1130.130606 Eh
Sum of electronic and thermal Enthalpies -1130.129662 Eh
Sum of electronic and thermal Free Energies -1130.212909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0755 -3.8417 -0.1399 6.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3462 -178.0376 -151.8989 1.9343 -2.1813 1.6351

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