GENERAL INFO

Title: 000200580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120071
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: -1070.99013415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6266 1.0420 0.1365 1.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0790 -131.2080 -140.7318 2.0404 0.2958 2.7325

JOB |

Energies

Energy Value Units
SCF Done: -1070.99008522 Eh
Zero-point correction 0.373387 Eh
Thermal correction to Energy 0.396098 Eh
Thermal correction to Enthalpy 0.397042 Eh
Thermal correction to Gibbs Free Energy 0.318673 Eh
Sum of electronic and zero-point Energies -1070.616698 Eh
Sum of electronic and thermal Energies -1070.593988 Eh
Sum of electronic and thermal Enthalpies -1070.593043 Eh
Sum of electronic and thermal Free Energies -1070.671413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5279 1.1026 0.0185 1.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8281 -130.3528 -141.3156 -1.7720 -0.1505 -1.2887

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