GENERAL INFO

Title: 000208807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -973.794814458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6471 -1.2876 -0.3235 4.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9053 -137.3988 -123.8483 2.9012 4.6687 -5.0030

JOB |

Energies

Energy Value Units
SCF Done: -973.794782284 Eh
Zero-point correction 0.353692 Eh
Thermal correction to Energy 0.373764 Eh
Thermal correction to Enthalpy 0.374708 Eh
Thermal correction to Gibbs Free Energy 0.302698 Eh
Sum of electronic and zero-point Energies -973.441090 Eh
Sum of electronic and thermal Energies -973.421018 Eh
Sum of electronic and thermal Enthalpies -973.420074 Eh
Sum of electronic and thermal Free Energies -973.492085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6510 -1.1969 0.5392 4.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1614 -134.2204 -127.2529 -1.7449 5.2707 7.6529

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