GENERAL INFO

Title: 000050515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 3 O 2
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: -933.443368733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6114 -0.7559 -2.1564 6.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7961 -118.2318 -126.3173 7.5217 0.9409 3.6465

JOB |

Energies

Energy Value Units
SCF Done: -933.443316989 Eh
Zero-point correction 0.303649 Eh
Thermal correction to Energy 0.322599 Eh
Thermal correction to Enthalpy 0.323544 Eh
Thermal correction to Gibbs Free Energy 0.255704 Eh
Sum of electronic and zero-point Energies -933.139668 Eh
Sum of electronic and thermal Energies -933.120717 Eh
Sum of electronic and thermal Enthalpies -933.119773 Eh
Sum of electronic and thermal Free Energies -933.187613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6149 -1.3712 1.8168 6.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0864 -116.6199 -127.4537 -8.3977 -1.0711 -1.2270

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