GENERAL INFO

Title: 000123639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 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: -1053.98824208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2456 -0.7710 -3.7085 3.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8571 -132.7957 -126.7982 5.0171 0.3116 10.5692

JOB |

Energies

Energy Value Units
SCF Done: -1053.98823952 Eh
Zero-point correction 0.376336 Eh
Thermal correction to Energy 0.400003 Eh
Thermal correction to Enthalpy 0.400947 Eh
Thermal correction to Gibbs Free Energy 0.318664 Eh
Sum of electronic and zero-point Energies -1053.611904 Eh
Sum of electronic and thermal Energies -1053.588237 Eh
Sum of electronic and thermal Enthalpies -1053.587292 Eh
Sum of electronic and thermal Free Energies -1053.669576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2742 0.7570 -3.7094 3.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9731 -132.7592 -126.9777 4.8203 -0.2805 -10.5969

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