GENERAL INFO

Title: 000054333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 O 2
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: -785.936482004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3832 -0.3031 0.5633 2.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3781 -84.5301 -107.8378 11.6467 -0.7954 1.7345

JOB |

Energies

Energy Value Units
SCF Done: -785.936534750 Eh
Zero-point correction 0.285217 Eh
Thermal correction to Energy 0.302164 Eh
Thermal correction to Enthalpy 0.303109 Eh
Thermal correction to Gibbs Free Energy 0.237726 Eh
Sum of electronic and zero-point Energies -785.651317 Eh
Sum of electronic and thermal Energies -785.634370 Eh
Sum of electronic and thermal Enthalpies -785.633426 Eh
Sum of electronic and thermal Free Energies -785.698809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4328 0.1828 -0.3732 2.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0630 -84.9233 -108.3687 -11.8138 2.8636 -0.2921

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