GENERAL INFO

Title: 000045490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 O 4
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: -1146.02701935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8969 1.4581 -0.6836 8.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1986 -132.7164 -147.1696 -8.7097 8.2442 3.8381

JOB |

Energies

Energy Value Units
SCF Done: -1146.02700207 Eh
Zero-point correction 0.376655 Eh
Thermal correction to Energy 0.400552 Eh
Thermal correction to Enthalpy 0.401496 Eh
Thermal correction to Gibbs Free Energy 0.321076 Eh
Sum of electronic and zero-point Energies -1145.650347 Eh
Sum of electronic and thermal Energies -1145.626450 Eh
Sum of electronic and thermal Enthalpies -1145.625506 Eh
Sum of electronic and thermal Free Energies -1145.705926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8683 1.6294 -0.6258 8.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7081 -133.1400 -147.0536 -10.3433 7.6198 3.7982

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