GENERAL INFO

Title: 000054702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34665
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: -1071.03588847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6839 1.4029 1.6262 6.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3714 -146.1974 -144.0883 -1.7338 0.2173 -0.8609

JOB |

Energies

Energy Value Units
SCF Done: -1071.03586949 Eh
Zero-point correction 0.374349 Eh
Thermal correction to Energy 0.397273 Eh
Thermal correction to Enthalpy 0.398217 Eh
Thermal correction to Gibbs Free Energy 0.319975 Eh
Sum of electronic and zero-point Energies -1070.661520 Eh
Sum of electronic and thermal Energies -1070.638597 Eh
Sum of electronic and thermal Enthalpies -1070.637653 Eh
Sum of electronic and thermal Free Energies -1070.715895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6981 1.0677 1.8215 6.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3065 -145.6939 -144.5540 -2.2248 -0.0213 -1.1485

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