GENERAL INFO

Title: 000290208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13N3O
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: -931.982652217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3830 -5.4182 -1.4144 6.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6025 -116.7168 -127.7656 -11.0016 1.1542 -2.7455

JOB |

Energies

Energy Value Units
SCF Done: -931.982642299 Eh
Zero-point correction 0.267152 Eh
Thermal correction to Energy 0.284048 Eh
Thermal correction to Enthalpy 0.284992 Eh
Thermal correction to Gibbs Free Energy 0.221533 Eh
Sum of electronic and zero-point Energies -931.715490 Eh
Sum of electronic and thermal Energies -931.698594 Eh
Sum of electronic and thermal Enthalpies -931.697650 Eh
Sum of electronic and thermal Free Energies -931.761109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4761 5.8984 0.2590 6.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3197 -121.8720 -127.1314 10.9618 -2.9209 -2.2784

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