GENERAL INFO

Title: 000148554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1149.68465630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1526 4.2135 0.0811 4.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.0133 -112.3833 -162.6469 -1.5619 -0.2543 0.9176

JOB |

Energies

Energy Value Units
SCF Done: -1149.68466032 Eh
Zero-point correction 0.425958 Eh
Thermal correction to Energy 0.452139 Eh
Thermal correction to Enthalpy 0.453083 Eh
Thermal correction to Gibbs Free Energy 0.366476 Eh
Sum of electronic and zero-point Energies -1149.258703 Eh
Sum of electronic and thermal Energies -1149.232522 Eh
Sum of electronic and thermal Enthalpies -1149.231577 Eh
Sum of electronic and thermal Free Energies -1149.318185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 3.7444 0.0190 3.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.9962 -113.1705 -162.6602 0.0120 0.7760 0.0259

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