GENERAL INFO

Title: 000137744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70754
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: -788.092115417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9922 1.8004 -0.0402 3.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5066 -100.2467 -122.1075 -9.5380 -0.3622 0.0389

JOB |

Energies

Energy Value Units
SCF Done: -788.092114428 Eh
Zero-point correction 0.313829 Eh
Thermal correction to Energy 0.332518 Eh
Thermal correction to Enthalpy 0.333463 Eh
Thermal correction to Gibbs Free Energy 0.265121 Eh
Sum of electronic and zero-point Energies -787.778286 Eh
Sum of electronic and thermal Energies -787.759596 Eh
Sum of electronic and thermal Enthalpies -787.758652 Eh
Sum of electronic and thermal Free Energies -787.826993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9917 1.8017 0.0048 3.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7935 -100.3702 -122.1090 9.7087 0.0038 -0.0097

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