GENERAL INFO

Title: 000034176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21470
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: -788.088104333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8917 -1.7334 -1.0303 2.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2326 -111.0612 -110.9313 -0.8053 2.5486 -4.9679

JOB |

Energies

Energy Value Units
SCF Done: -788.088135263 Eh
Zero-point correction 0.314725 Eh
Thermal correction to Energy 0.331160 Eh
Thermal correction to Enthalpy 0.332105 Eh
Thermal correction to Gibbs Free Energy 0.268813 Eh
Sum of electronic and zero-point Energies -787.773411 Eh
Sum of electronic and thermal Energies -787.756975 Eh
Sum of electronic and thermal Enthalpies -787.756031 Eh
Sum of electronic and thermal Free Energies -787.819323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7099 1.7865 1.0806 2.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5784 -110.6383 -110.9194 -0.4649 -3.2739 -4.6400

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