GENERAL INFO

Title: 000101206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -898.939238419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0080 -0.0128 -1.5305 1.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8659 -132.9740 -107.5481 17.5197 -0.1804 0.2886

JOB |

Energies

Energy Value Units
SCF Done: -898.939251029 Eh
Zero-point correction 0.360749 Eh
Thermal correction to Energy 0.382954 Eh
Thermal correction to Enthalpy 0.383898 Eh
Thermal correction to Gibbs Free Energy 0.307970 Eh
Sum of electronic and zero-point Energies -898.578502 Eh
Sum of electronic and thermal Energies -898.556297 Eh
Sum of electronic and thermal Enthalpies -898.555353 Eh
Sum of electronic and thermal Free Energies -898.631281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0074 -1.5309 0.0063 1.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4959 -106.9811 -129.3467 -0.0257 -19.0568 -0.0102

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