GENERAL INFO

Title: 000289271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO4
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: -1052.81475373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6815 -1.6640 2.8608 6.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3360 -135.6711 -132.2875 17.6794 -18.2594 -6.4854

JOB |

Energies

Energy Value Units
SCF Done: -1052.81483075 Eh
Zero-point correction 0.356893 Eh
Thermal correction to Energy 0.378692 Eh
Thermal correction to Enthalpy 0.379637 Eh
Thermal correction to Gibbs Free Energy 0.304623 Eh
Sum of electronic and zero-point Energies -1052.457937 Eh
Sum of electronic and thermal Energies -1052.436138 Eh
Sum of electronic and thermal Enthalpies -1052.435194 Eh
Sum of electronic and thermal Free Energies -1052.510208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7651 -1.2100 -2.9192 6.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4820 -139.1194 -127.4314 3.4800 24.3242 4.6996

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