GENERAL INFO

Title: 000088075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -875.377717900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0783 0.3741 -1.8104 9.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3798 -119.8189 -106.5108 -7.1170 5.6037 -5.0364

JOB |

Energies

Energy Value Units
SCF Done: -875.377698925 Eh
Zero-point correction 0.304633 Eh
Thermal correction to Energy 0.324258 Eh
Thermal correction to Enthalpy 0.325202 Eh
Thermal correction to Gibbs Free Energy 0.255685 Eh
Sum of electronic and zero-point Energies -875.073066 Eh
Sum of electronic and thermal Energies -875.053441 Eh
Sum of electronic and thermal Enthalpies -875.052497 Eh
Sum of electronic and thermal Free Energies -875.122014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1161 1.6134 0.3542 9.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9052 -103.9419 -121.5345 5.8730 -2.9031 -0.3256

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