GENERAL INFO

Title: 000044397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -862.061877920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7524 -3.1118 0.9234 4.9615

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7236 -108.3284 -115.0095 -3.6117 -2.1104 1.4570

JOB |

Energies

Energy Value Units
SCF Done: -862.061868551 Eh
Zero-point correction 0.297534 Eh
Thermal correction to Energy 0.314786 Eh
Thermal correction to Enthalpy 0.315730 Eh
Thermal correction to Gibbs Free Energy 0.252353 Eh
Sum of electronic and zero-point Energies -861.764335 Eh
Sum of electronic and thermal Energies -861.747083 Eh
Sum of electronic and thermal Enthalpies -861.746139 Eh
Sum of electronic and thermal Free Energies -861.809515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1778 3.6563 1.0715 4.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5459 -107.9175 -115.1927 -1.0372 1.4759 -1.4915

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