GENERAL INFO

Title: 000125272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 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: -1018.07546381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7037 3.0502 -2.9618 4.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5668 -130.6989 -142.9140 2.2078 -7.8597 3.7297

JOB |

Energies

Energy Value Units
SCF Done: -1018.07546411 Eh
Zero-point correction 0.399349 Eh
Thermal correction to Energy 0.422663 Eh
Thermal correction to Enthalpy 0.423607 Eh
Thermal correction to Gibbs Free Energy 0.343160 Eh
Sum of electronic and zero-point Energies -1017.676116 Eh
Sum of electronic and thermal Energies -1017.652801 Eh
Sum of electronic and thermal Enthalpies -1017.651857 Eh
Sum of electronic and thermal Free Energies -1017.732304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5574 3.1126 -2.9278 4.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6287 -130.6052 -143.2186 4.0961 -7.5024 3.5454

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