GENERAL INFO

Title: 000155615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1095.14368494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1274 1.3813 0.4693 1.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4875 -145.0810 -141.8753 -5.1088 -4.9063 -0.2901

JOB |

Energies

Energy Value Units
SCF Done: -1095.14372082 Eh
Zero-point correction 0.419926 Eh
Thermal correction to Energy 0.443993 Eh
Thermal correction to Enthalpy 0.444937 Eh
Thermal correction to Gibbs Free Energy 0.363644 Eh
Sum of electronic and zero-point Energies -1094.723795 Eh
Sum of electronic and thermal Energies -1094.699728 Eh
Sum of electronic and thermal Enthalpies -1094.698784 Eh
Sum of electronic and thermal Free Energies -1094.780077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1404 -1.3930 -0.3981 1.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5702 -145.1204 -142.1748 4.9468 4.5300 -0.3539

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