GENERAL INFO

Title: 000073489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44006
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: -1074.26458581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3401 -0.0031 -3.1257 3.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0785 -148.1332 -139.1161 -2.2008 1.7248 2.7520

JOB |

Energies

Energy Value Units
SCF Done: -1074.26440567 Eh
Zero-point correction 0.429538 Eh
Thermal correction to Energy 0.451473 Eh
Thermal correction to Enthalpy 0.452417 Eh
Thermal correction to Gibbs Free Energy 0.380238 Eh
Sum of electronic and zero-point Energies -1073.834868 Eh
Sum of electronic and thermal Energies -1073.812932 Eh
Sum of electronic and thermal Enthalpies -1073.811988 Eh
Sum of electronic and thermal Free Energies -1073.884168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4131 0.1965 -3.1104 3.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1721 -148.7716 -139.2091 -1.8822 -1.2631 -3.4430

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