GENERAL INFO

Title: 000160472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102099
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: -1053.93256306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0285 0.8173 0.5984 1.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1120 -124.8370 -136.4268 -2.2284 -1.5595 2.4418

JOB |

Energies

Energy Value Units
SCF Done: -1053.93257217 Eh
Zero-point correction 0.378000 Eh
Thermal correction to Energy 0.400086 Eh
Thermal correction to Enthalpy 0.401030 Eh
Thermal correction to Gibbs Free Energy 0.327332 Eh
Sum of electronic and zero-point Energies -1053.554572 Eh
Sum of electronic and thermal Energies -1053.532486 Eh
Sum of electronic and thermal Enthalpies -1053.531542 Eh
Sum of electronic and thermal Free Energies -1053.605240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9904 -0.8481 0.6189 1.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8748 -125.1182 -136.4103 -2.1000 1.6127 -2.5087

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