GENERAL INFO

Title: 000127856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 1
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: -788.131516395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4488 2.2633 -1.5785 3.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8757 -107.2007 -113.9619 10.5959 1.2794 1.7876

JOB |

Energies

Energy Value Units
SCF Done: -788.131568752 Eh
Zero-point correction 0.318253 Eh
Thermal correction to Energy 0.335064 Eh
Thermal correction to Enthalpy 0.336008 Eh
Thermal correction to Gibbs Free Energy 0.271021 Eh
Sum of electronic and zero-point Energies -787.813316 Eh
Sum of electronic and thermal Energies -787.796505 Eh
Sum of electronic and thermal Enthalpies -787.795560 Eh
Sum of electronic and thermal Free Energies -787.860548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4314 2.1423 -1.7644 3.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8109 -107.4658 -114.3601 10.6854 0.3160 0.8868

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