GENERAL INFO

Title: 000039164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 3 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: -856.984816380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6856 0.5582 -0.1290 4.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0755 -103.1010 -123.5495 0.3599 1.8110 0.3807

JOB |

Energies

Energy Value Units
SCF Done: -856.984879015 Eh
Zero-point correction 0.274261 Eh
Thermal correction to Energy 0.291678 Eh
Thermal correction to Enthalpy 0.292622 Eh
Thermal correction to Gibbs Free Energy 0.227418 Eh
Sum of electronic and zero-point Energies -856.710618 Eh
Sum of electronic and thermal Energies -856.693201 Eh
Sum of electronic and thermal Enthalpies -856.692257 Eh
Sum of electronic and thermal Free Energies -856.757461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6585 0.7631 0.0123 4.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4703 -103.1116 -123.6072 1.2713 0.0515 -0.0528

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