GENERAL INFO

Title: 000054264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 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: -1129.63084819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4601 1.0552 0.1533 1.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3466 -133.0812 -160.8720 -26.1913 -0.0216 -3.6255

JOB |

Energies

Energy Value Units
SCF Done: -1129.63079759 Eh
Zero-point correction 0.443731 Eh
Thermal correction to Energy 0.468041 Eh
Thermal correction to Enthalpy 0.468985 Eh
Thermal correction to Gibbs Free Energy 0.385828 Eh
Sum of electronic and zero-point Energies -1129.187066 Eh
Sum of electronic and thermal Energies -1129.162757 Eh
Sum of electronic and thermal Enthalpies -1129.161813 Eh
Sum of electronic and thermal Free Energies -1129.244969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4464 1.0459 0.2829 1.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5227 -133.2261 -161.3735 -26.7438 -3.3069 -0.4239

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