GENERAL INFO

Title: 000248111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O2
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: -995.796456324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.6205 -0.0009 0.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7381 -138.1029 -133.0481 -0.0591 -21.1393 0.0158

JOB |

Energies

Energy Value Units
SCF Done: -995.796463542 Eh
Zero-point correction 0.367020 Eh
Thermal correction to Energy 0.389572 Eh
Thermal correction to Enthalpy 0.390516 Eh
Thermal correction to Gibbs Free Energy 0.311126 Eh
Sum of electronic and zero-point Energies -995.429443 Eh
Sum of electronic and thermal Energies -995.406892 Eh
Sum of electronic and thermal Enthalpies -995.405947 Eh
Sum of electronic and thermal Free Energies -995.485338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.6208 0.0004 0.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6631 -138.1540 -137.1270 -0.0023 16.5561 0.0008

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