GENERAL INFO

Title: 000086054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -933.093861042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3649 -1.9131 1.6073 2.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1802 -116.8424 -131.8759 -30.7220 13.0901 -4.7768

JOB |

Energies

Energy Value Units
SCF Done: -933.093846588 Eh
Zero-point correction 0.285449 Eh
Thermal correction to Energy 0.304022 Eh
Thermal correction to Enthalpy 0.304966 Eh
Thermal correction to Gibbs Free Energy 0.235923 Eh
Sum of electronic and zero-point Energies -932.808397 Eh
Sum of electronic and thermal Energies -932.789824 Eh
Sum of electronic and thermal Enthalpies -932.788880 Eh
Sum of electronic and thermal Free Energies -932.857924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4191 -2.2035 1.1117 2.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2856 -116.5500 -133.5509 -33.2329 5.7222 -0.2599

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