GENERAL INFO

Title: 000043615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1071.04602862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5767 0.6461 -4.1201 5.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1212 -151.2961 -142.9555 1.7150 -17.6328 -0.3963

JOB |

Energies

Energy Value Units
SCF Done: -1071.04593308 Eh
Zero-point correction 0.374197 Eh
Thermal correction to Energy 0.397179 Eh
Thermal correction to Enthalpy 0.398123 Eh
Thermal correction to Gibbs Free Energy 0.319916 Eh
Sum of electronic and zero-point Energies -1070.671737 Eh
Sum of electronic and thermal Energies -1070.648754 Eh
Sum of electronic and thermal Enthalpies -1070.647810 Eh
Sum of electronic and thermal Free Energies -1070.726017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4817 2.5582 3.3934 5.4938

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0104 -147.2109 -148.1529 10.7492 12.7474 3.7931

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