GENERAL INFO

Title: 000005457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2781
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: -915.871724804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6636 -0.9962 -0.2027 1.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4597 -120.3538 -122.8898 -16.4002 -8.8152 3.3894

JOB |

Energies

Energy Value Units
SCF Done: -915.871692550 Eh
Zero-point correction 0.357608 Eh
Thermal correction to Energy 0.378676 Eh
Thermal correction to Enthalpy 0.379620 Eh
Thermal correction to Gibbs Free Energy 0.304516 Eh
Sum of electronic and zero-point Energies -915.514085 Eh
Sum of electronic and thermal Energies -915.493017 Eh
Sum of electronic and thermal Enthalpies -915.492073 Eh
Sum of electronic and thermal Free Energies -915.567176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8649 0.4988 0.2703 1.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0373 -128.0660 -123.0115 9.4131 10.9505 -0.0655

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