GENERAL INFO

Title: 000288254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O2
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: -917.374772596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8234 3.8545 -2.0359 7.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6758 -123.1872 -116.8560 20.0456 -4.5016 5.1602

JOB |

Energies

Energy Value Units
SCF Done: -917.374764730 Eh
Zero-point correction 0.316307 Eh
Thermal correction to Energy 0.334490 Eh
Thermal correction to Enthalpy 0.335434 Eh
Thermal correction to Gibbs Free Energy 0.268224 Eh
Sum of electronic and zero-point Energies -917.058458 Eh
Sum of electronic and thermal Energies -917.040275 Eh
Sum of electronic and thermal Enthalpies -917.039331 Eh
Sum of electronic and thermal Free Energies -917.106541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4915 1.5608 -2.8881 7.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1430 -112.1110 -119.6926 9.0465 -10.2159 3.6483

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