GENERAL INFO

Title: 000060491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 3 O 3
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: -934.740843752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9338 -8.8334 2.1061 9.5431

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1538 -123.9842 -119.7410 -10.8681 2.3197 2.8739

JOB |

Energies

Energy Value Units
SCF Done: -934.740797961 Eh
Zero-point correction 0.335185 Eh
Thermal correction to Energy 0.357085 Eh
Thermal correction to Enthalpy 0.358029 Eh
Thermal correction to Gibbs Free Energy 0.280281 Eh
Sum of electronic and zero-point Energies -934.405613 Eh
Sum of electronic and thermal Energies -934.383713 Eh
Sum of electronic and thermal Enthalpies -934.382769 Eh
Sum of electronic and thermal Free Energies -934.460517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9786 8.9259 1.5892 9.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1119 -124.3336 -119.4420 -12.3340 -2.1545 -2.5863

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