GENERAL INFO

Title: 000072301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 4
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: -1169.29359754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 -0.7632 0.7095 1.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6208 -149.0263 -146.9511 -10.6663 0.6376 -1.6885

JOB |

Energies

Energy Value Units
SCF Done: -1169.29362154 Eh
Zero-point correction 0.416404 Eh
Thermal correction to Energy 0.441855 Eh
Thermal correction to Enthalpy 0.442799 Eh
Thermal correction to Gibbs Free Energy 0.361227 Eh
Sum of electronic and zero-point Energies -1168.877217 Eh
Sum of electronic and thermal Energies -1168.851767 Eh
Sum of electronic and thermal Enthalpies -1168.850823 Eh
Sum of electronic and thermal Free Energies -1168.932394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0147 0.7691 0.7028 1.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1460 -149.4880 -146.9947 -10.3868 -0.5647 1.6598

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