GENERAL INFO

Title: 000049499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33305
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: -1053.97258121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0136 -0.8791 -1.7879 2.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4967 -116.1285 -134.2904 -24.6045 0.8728 -10.7613

JOB |

Energies

Energy Value Units
SCF Done: -1053.97250443 Eh
Zero-point correction 0.378399 Eh
Thermal correction to Energy 0.401039 Eh
Thermal correction to Enthalpy 0.401983 Eh
Thermal correction to Gibbs Free Energy 0.325435 Eh
Sum of electronic and zero-point Energies -1053.594105 Eh
Sum of electronic and thermal Energies -1053.571465 Eh
Sum of electronic and thermal Enthalpies -1053.570521 Eh
Sum of electronic and thermal Free Energies -1053.647070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8905 0.6711 -1.9997 2.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0138 -117.3488 -135.9238 -27.5174 -1.7912 7.2233

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