GENERAL INFO

Title: 000149895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1147.14202857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2790 -3.1108 1.8961 3.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4749 -157.7146 -156.1685 -18.5813 2.4507 2.8621

JOB |

Energies

Energy Value Units
SCF Done: -1147.14191909 Eh
Zero-point correction 0.385428 Eh
Thermal correction to Energy 0.409123 Eh
Thermal correction to Enthalpy 0.410067 Eh
Thermal correction to Gibbs Free Energy 0.328946 Eh
Sum of electronic and zero-point Energies -1146.756491 Eh
Sum of electronic and thermal Energies -1146.732796 Eh
Sum of electronic and thermal Enthalpies -1146.731852 Eh
Sum of electronic and thermal Free Energies -1146.812973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2658 -2.7209 2.4240 3.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0093 -156.0285 -157.6535 -17.3535 4.6206 3.1258

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