GENERAL INFO

Title: 000279648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175263
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: -788.129873193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1321 0.7808 -0.5113 0.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7207 -98.8404 -112.5619 15.9963 9.4079 6.1005

JOB |

Energies

Energy Value Units
SCF Done: -788.129868573 Eh
Zero-point correction 0.317462 Eh
Thermal correction to Energy 0.334354 Eh
Thermal correction to Enthalpy 0.335298 Eh
Thermal correction to Gibbs Free Energy 0.269773 Eh
Sum of electronic and zero-point Energies -787.812407 Eh
Sum of electronic and thermal Energies -787.795514 Eh
Sum of electronic and thermal Enthalpies -787.794570 Eh
Sum of electronic and thermal Free Energies -787.860096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1119 0.7739 0.5265 0.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2539 -99.3178 -112.6084 -16.4893 9.1778 -5.8368

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