GENERAL INFO

Title: 000180315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109617
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: -1053.92058646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3826 2.9903 -0.4621 3.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3628 -126.6957 -133.7181 7.5994 3.1593 -6.2457

JOB |

Energies

Energy Value Units
SCF Done: -1053.92058785 Eh
Zero-point correction 0.379038 Eh
Thermal correction to Energy 0.401030 Eh
Thermal correction to Enthalpy 0.401974 Eh
Thermal correction to Gibbs Free Energy 0.327960 Eh
Sum of electronic and zero-point Energies -1053.541550 Eh
Sum of electronic and thermal Energies -1053.519558 Eh
Sum of electronic and thermal Enthalpies -1053.518614 Eh
Sum of electronic and thermal Free Energies -1053.592628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5415 2.9661 0.4606 3.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0553 -125.5452 -133.6398 -7.7324 3.3667 6.7348

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