GENERAL INFO

Title: 000048127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30689
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: -788.108044473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0304 -0.5439 0.5242 0.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6603 -104.1216 -105.5539 3.0201 2.3610 -9.8182

JOB |

Energies

Energy Value Units
SCF Done: -788.107950058 Eh
Zero-point correction 0.316343 Eh
Thermal correction to Energy 0.333405 Eh
Thermal correction to Enthalpy 0.334349 Eh
Thermal correction to Gibbs Free Energy 0.268909 Eh
Sum of electronic and zero-point Energies -787.791607 Eh
Sum of electronic and thermal Energies -787.774545 Eh
Sum of electronic and thermal Enthalpies -787.773601 Eh
Sum of electronic and thermal Free Energies -787.839041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 0.6637 0.3628 0.7564

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6059 -99.0712 -110.6443 1.7525 -3.2628 8.0493

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