GENERAL INFO

Title: 000003141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 3
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: -978.837356253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0577 0.2179 -1.4617 2.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3962 -124.3330 -127.3790 21.2028 15.5761 9.0248

JOB |

Energies

Energy Value Units
SCF Done: -978.837348908 Eh
Zero-point correction 0.371982 Eh
Thermal correction to Energy 0.394509 Eh
Thermal correction to Enthalpy 0.395453 Eh
Thermal correction to Gibbs Free Energy 0.316316 Eh
Sum of electronic and zero-point Energies -978.465367 Eh
Sum of electronic and thermal Energies -978.442840 Eh
Sum of electronic and thermal Enthalpies -978.441896 Eh
Sum of electronic and thermal Free Energies -978.521032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0412 -0.1789 1.4899 2.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6465 -123.9065 -127.5958 -21.6463 -14.8630 9.1691

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