GENERAL INFO

Title: 000037009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 O 2
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: -1151.67400977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3144 -1.8662 -3.1240 3.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1928 -154.0149 -166.0872 0.7877 8.4016 5.6639

JOB |

Energies

Energy Value Units
SCF Done: -1151.67395013 Eh
Zero-point correction 0.461635 Eh
Thermal correction to Energy 0.485877 Eh
Thermal correction to Enthalpy 0.486821 Eh
Thermal correction to Gibbs Free Energy 0.404556 Eh
Sum of electronic and zero-point Energies -1151.212315 Eh
Sum of electronic and thermal Energies -1151.188073 Eh
Sum of electronic and thermal Enthalpies -1151.187129 Eh
Sum of electronic and thermal Free Energies -1151.269394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4053 2.1823 2.5697 3.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4660 -153.5742 -168.1873 -0.3954 -8.2080 -1.6080

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