GENERAL INFO

Title: 000054017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1146.55426545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0753 -10.2164 0.6630 10.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6125 -77.8489 -131.2206 0.7748 4.7015 -8.9988

JOB |

Energies

Energy Value Units
SCF Done: -1146.55422342 Eh
Zero-point correction 0.385752 Eh
Thermal correction to Energy 0.411530 Eh
Thermal correction to Enthalpy 0.412474 Eh
Thermal correction to Gibbs Free Energy 0.327557 Eh
Sum of electronic and zero-point Energies -1146.168471 Eh
Sum of electronic and thermal Energies -1146.142693 Eh
Sum of electronic and thermal Enthalpies -1146.141749 Eh
Sum of electronic and thermal Free Energies -1146.226667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0473 9.3644 -0.0077 9.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5861 -79.6014 -133.0625 -0.2619 -4.6381 -0.0560

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