GENERAL INFO

Title: 000068585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 2
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: -941.681910547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6124 1.9496 -1.4846 2.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3972 -116.5204 -132.2086 -6.5170 -3.4183 -0.3567

JOB |

Energies

Energy Value Units
SCF Done: -941.681944729 Eh
Zero-point correction 0.375358 Eh
Thermal correction to Energy 0.395397 Eh
Thermal correction to Enthalpy 0.396341 Eh
Thermal correction to Gibbs Free Energy 0.328738 Eh
Sum of electronic and zero-point Energies -941.306586 Eh
Sum of electronic and thermal Energies -941.286548 Eh
Sum of electronic and thermal Enthalpies -941.285604 Eh
Sum of electronic and thermal Free Energies -941.353207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6453 -2.0084 -1.3892 2.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4086 -116.5433 -132.0104 -6.5438 3.5332 -0.3308

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