GENERAL INFO

Title: 000022551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 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: -1057.11521597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1939 -0.9939 -1.4484 3.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8910 -127.1410 -159.3081 2.0395 -7.0725 5.0687

JOB |

Energies

Energy Value Units
SCF Done: -1057.11530345 Eh
Zero-point correction 0.416639 Eh
Thermal correction to Energy 0.439457 Eh
Thermal correction to Enthalpy 0.440401 Eh
Thermal correction to Gibbs Free Energy 0.361429 Eh
Sum of electronic and zero-point Energies -1056.698664 Eh
Sum of electronic and thermal Energies -1056.675846 Eh
Sum of electronic and thermal Enthalpies -1056.674902 Eh
Sum of electronic and thermal Free Energies -1056.753874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2451 -1.4954 -0.7207 3.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7224 -126.7286 -156.0036 0.2470 -11.7215 1.3413

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