GENERAL INFO

Title: 000201235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 3 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: -896.284918617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1280 3.3586 1.5580 3.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2602 -114.6805 -119.3935 0.7183 -13.3329 -6.4107

JOB |

Energies

Energy Value Units
SCF Done: -896.284896981 Eh
Zero-point correction 0.306400 Eh
Thermal correction to Energy 0.323869 Eh
Thermal correction to Enthalpy 0.324814 Eh
Thermal correction to Gibbs Free Energy 0.260111 Eh
Sum of electronic and zero-point Energies -895.978497 Eh
Sum of electronic and thermal Energies -895.961028 Eh
Sum of electronic and thermal Enthalpies -895.960083 Eh
Sum of electronic and thermal Free Energies -896.024786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1295 3.2624 -1.7503 3.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0955 -114.3990 -120.3224 -1.3721 -13.4848 6.1835

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