GENERAL INFO

Title: 000270883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172420
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: -788.128265005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7789 0.7553 -0.0330 3.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9386 -107.8780 -113.2860 13.2851 -0.1914 -0.8334

JOB |

Energies

Energy Value Units
SCF Done: -788.128263764 Eh
Zero-point correction 0.317741 Eh
Thermal correction to Energy 0.334442 Eh
Thermal correction to Enthalpy 0.335386 Eh
Thermal correction to Gibbs Free Energy 0.274285 Eh
Sum of electronic and zero-point Energies -787.810523 Eh
Sum of electronic and thermal Energies -787.793822 Eh
Sum of electronic and thermal Enthalpies -787.792878 Eh
Sum of electronic and thermal Free Energies -787.853979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7599 0.8450 0.0326 3.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6610 -108.5066 -113.2961 -13.4432 -0.1597 0.7800

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