GENERAL INFO

Title: 000298717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO
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: -788.109733578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0975 -1.0638 2.3475 3.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2344 -117.1576 -106.2355 -2.7299 4.0559 -1.5756

JOB |

Energies

Energy Value Units
SCF Done: -788.109772657 Eh
Zero-point correction 0.312988 Eh
Thermal correction to Energy 0.331724 Eh
Thermal correction to Enthalpy 0.332668 Eh
Thermal correction to Gibbs Free Energy 0.262926 Eh
Sum of electronic and zero-point Energies -787.796785 Eh
Sum of electronic and thermal Energies -787.778049 Eh
Sum of electronic and thermal Enthalpies -787.777104 Eh
Sum of electronic and thermal Free Energies -787.846846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0881 -2.5176 0.5848 3.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8520 -105.7415 -117.6386 4.4152 -0.7597 0.9562

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