GENERAL INFO

Title: 000076057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 3
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: -704.593500955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5538 -0.1505 -1.0395 6.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1516 -94.6958 -103.8785 -1.1777 0.5937 1.3445

JOB |

Energies

Energy Value Units
SCF Done: -704.593506077 Eh
Zero-point correction 0.239571 Eh
Thermal correction to Energy 0.253075 Eh
Thermal correction to Enthalpy 0.254019 Eh
Thermal correction to Gibbs Free Energy 0.196651 Eh
Sum of electronic and zero-point Energies -704.353935 Eh
Sum of electronic and thermal Energies -704.340431 Eh
Sum of electronic and thermal Enthalpies -704.339487 Eh
Sum of electronic and thermal Free Energies -704.396855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5592 0.1050 -1.0098 6.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6983 -94.7746 -103.8160 -1.1483 -0.5457 -1.6056

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