GENERAL INFO

Title: 000115992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -915.901681011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9244 -0.8116 -1.0986 2.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7491 -127.1797 -129.4946 7.9745 -3.3913 6.9680

JOB |

Energies

Energy Value Units
SCF Done: -915.901665193 Eh
Zero-point correction 0.356859 Eh
Thermal correction to Energy 0.378191 Eh
Thermal correction to Enthalpy 0.379135 Eh
Thermal correction to Gibbs Free Energy 0.304465 Eh
Sum of electronic and zero-point Energies -915.544807 Eh
Sum of electronic and thermal Energies -915.523474 Eh
Sum of electronic and thermal Enthalpies -915.522530 Eh
Sum of electronic and thermal Free Energies -915.597200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9179 -0.7446 1.1557 2.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8037 -127.8709 -129.4488 -7.2634 -2.3640 -7.1480

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