GENERAL INFO

Title: 000197123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1074.34358650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2276 -1.9513 1.3186 3.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3306 -157.1015 -146.9741 -7.4167 -5.2811 2.7414

JOB |

Energies

Energy Value Units
SCF Done: -1074.34357794 Eh
Zero-point correction 0.429198 Eh
Thermal correction to Energy 0.451472 Eh
Thermal correction to Enthalpy 0.452416 Eh
Thermal correction to Gibbs Free Energy 0.379386 Eh
Sum of electronic and zero-point Energies -1073.914380 Eh
Sum of electronic and thermal Energies -1073.892106 Eh
Sum of electronic and thermal Enthalpies -1073.891162 Eh
Sum of electronic and thermal Free Energies -1073.964192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2470 -1.9144 -1.3250 3.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9455 -156.7430 -146.9689 7.3016 -5.3668 -2.7458

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