GENERAL INFO

Title: 000102624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -862.293670608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2420 -1.6977 -0.6509 2.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3748 -113.2233 -112.7046 -14.3185 -3.4809 3.3358

JOB |

Energies

Energy Value Units
SCF Done: -862.293639207 Eh
Zero-point correction 0.311785 Eh
Thermal correction to Energy 0.330473 Eh
Thermal correction to Enthalpy 0.331417 Eh
Thermal correction to Gibbs Free Energy 0.260703 Eh
Sum of electronic and zero-point Energies -861.981854 Eh
Sum of electronic and thermal Energies -861.963166 Eh
Sum of electronic and thermal Enthalpies -861.962222 Eh
Sum of electronic and thermal Free Energies -862.032936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0777 -1.5620 1.2550 2.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3151 -117.2175 -111.5947 11.8730 -7.2079 -1.2267

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