GENERAL INFO

Title: 000088672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56365
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: -1070.96505844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4323 -1.9119 2.2884 3.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3397 -141.9906 -139.2278 3.8489 -1.9077 -4.3468

JOB |

Energies

Energy Value Units
SCF Done: -1070.96504396 Eh
Zero-point correction 0.369759 Eh
Thermal correction to Energy 0.394025 Eh
Thermal correction to Enthalpy 0.394969 Eh
Thermal correction to Gibbs Free Energy 0.311249 Eh
Sum of electronic and zero-point Energies -1070.595285 Eh
Sum of electronic and thermal Energies -1070.571019 Eh
Sum of electronic and thermal Enthalpies -1070.570074 Eh
Sum of electronic and thermal Free Energies -1070.653795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5108 2.9424 0.0796 3.3085

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8661 -136.0083 -145.1985 -2.8602 -0.4905 0.1202

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