GENERAL INFO

Title: 000178280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 O 3
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: -1150.68593902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9962 -1.1299 -2.3579 5.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4322 -148.1200 -144.7956 2.3069 6.7812 10.3999

JOB |

Energies

Energy Value Units
SCF Done: -1150.68589328 Eh
Zero-point correction 0.449108 Eh
Thermal correction to Energy 0.476930 Eh
Thermal correction to Enthalpy 0.477875 Eh
Thermal correction to Gibbs Free Energy 0.388650 Eh
Sum of electronic and zero-point Energies -1150.236785 Eh
Sum of electronic and thermal Energies -1150.208963 Eh
Sum of electronic and thermal Enthalpies -1150.208019 Eh
Sum of electronic and thermal Free Energies -1150.297243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4087 0.9072 -1.3106 5.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6252 -146.5006 -145.9583 -4.8681 -0.7129 11.7339

Report data Creative Commons License
This HTML file Creative Commons License