GENERAL INFO

Title: 000086251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 4 O 1
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: -877.833522955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9515 -0.6935 -1.7117 2.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8587 -114.2351 -124.9883 1.0266 13.3102 -2.3125

JOB |

Energies

Energy Value Units
SCF Done: -877.833508461 Eh
Zero-point correction 0.354681 Eh
Thermal correction to Energy 0.374198 Eh
Thermal correction to Enthalpy 0.375142 Eh
Thermal correction to Gibbs Free Energy 0.303800 Eh
Sum of electronic and zero-point Energies -877.478828 Eh
Sum of electronic and thermal Energies -877.459311 Eh
Sum of electronic and thermal Enthalpies -877.458366 Eh
Sum of electronic and thermal Free Energies -877.529709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9553 1.0108 -1.5432 2.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9102 -115.4440 -123.9830 3.4399 -12.6194 4.1107

Report data Creative Commons License
This HTML file Creative Commons License