GENERAL INFO

Title: 000135667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 3 O 1
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: -974.830404820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4051 0.9296 2.4904 6.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5021 -114.9718 -142.5142 10.3042 5.3890 2.7386

JOB |

Energies

Energy Value Units
SCF Done: -974.830388021 Eh
Zero-point correction 0.359517 Eh
Thermal correction to Energy 0.380844 Eh
Thermal correction to Enthalpy 0.381788 Eh
Thermal correction to Gibbs Free Energy 0.307772 Eh
Sum of electronic and zero-point Energies -974.470871 Eh
Sum of electronic and thermal Energies -974.449544 Eh
Sum of electronic and thermal Enthalpies -974.448600 Eh
Sum of electronic and thermal Free Energies -974.522616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0964 -2.7463 1.6639 6.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9021 -119.4090 -141.7658 10.6458 -2.5768 3.9567

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