GENERAL INFO

Title: 000299564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3
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: -745.039956549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0584 -0.5764 1.8312 2.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5667 -102.8881 -100.6788 -1.1495 6.1418 3.1055

JOB |

Energies

Energy Value Units
SCF Done: -745.039979356 Eh
Zero-point correction 0.289493 Eh
Thermal correction to Energy 0.305447 Eh
Thermal correction to Enthalpy 0.306392 Eh
Thermal correction to Gibbs Free Energy 0.245548 Eh
Sum of electronic and zero-point Energies -744.750486 Eh
Sum of electronic and thermal Energies -744.734532 Eh
Sum of electronic and thermal Enthalpies -744.733588 Eh
Sum of electronic and thermal Free Energies -744.794432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8841 1.6771 -1.2490 2.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0088 -99.8536 -104.8177 -5.4125 2.8581 2.0169

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