GENERAL INFO

Title: 000019674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 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: -1093.00571316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4310 0.2889 2.6393 4.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1969 -149.2106 -150.5623 6.8530 14.0397 -5.8633

JOB |

Energies

Energy Value Units
SCF Done: -1093.00556161 Eh
Zero-point correction 0.394458 Eh
Thermal correction to Energy 0.415193 Eh
Thermal correction to Enthalpy 0.416137 Eh
Thermal correction to Gibbs Free Energy 0.343969 Eh
Sum of electronic and zero-point Energies -1092.611104 Eh
Sum of electronic and thermal Energies -1092.590369 Eh
Sum of electronic and thermal Enthalpies -1092.589425 Eh
Sum of electronic and thermal Free Energies -1092.661592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3718 2.7145 -0.2904 4.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3731 -153.2906 -146.9677 -14.9090 -3.6745 -4.5111

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