GENERAL INFO

Title: 000162905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -825.438596884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6096 5.1362 1.6965 5.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3132 -126.9082 -100.8498 1.8684 0.3560 -2.2006

JOB |

Energies

Energy Value Units
SCF Done: -825.438517158 Eh
Zero-point correction 0.325651 Eh
Thermal correction to Energy 0.345990 Eh
Thermal correction to Enthalpy 0.346934 Eh
Thermal correction to Gibbs Free Energy 0.274041 Eh
Sum of electronic and zero-point Energies -825.112866 Eh
Sum of electronic and thermal Energies -825.092527 Eh
Sum of electronic and thermal Enthalpies -825.091583 Eh
Sum of electronic and thermal Free Energies -825.164476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2485 -5.2652 1.3586 5.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2088 -126.7739 -100.7810 -1.2300 -0.2047 0.9136

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