GENERAL INFO

Title: 000291934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181512
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: -788.131938728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7428 1.3649 0.5701 4.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0232 -101.3243 -113.6516 12.8675 2.8266 -0.0324

JOB |

Energies

Energy Value Units
SCF Done: -788.131891205 Eh
Zero-point correction 0.315247 Eh
Thermal correction to Energy 0.333304 Eh
Thermal correction to Enthalpy 0.334248 Eh
Thermal correction to Gibbs Free Energy 0.266615 Eh
Sum of electronic and zero-point Energies -787.816644 Eh
Sum of electronic and thermal Energies -787.798587 Eh
Sum of electronic and thermal Enthalpies -787.797643 Eh
Sum of electronic and thermal Free Energies -787.865276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6846 1.4636 0.6934 4.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9855 -101.9248 -113.8260 13.0417 3.7683 0.1693

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