GENERAL INFO

Title: 000259990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO
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: -746.484142230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1307 1.5596 -0.0607 1.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5644 -96.7781 -111.7167 4.6431 -0.3390 -0.0494

JOB |

Energies

Energy Value Units
SCF Done: -746.484143662 Eh
Zero-point correction 0.242726 Eh
Thermal correction to Energy 0.257670 Eh
Thermal correction to Enthalpy 0.258614 Eh
Thermal correction to Gibbs Free Energy 0.198119 Eh
Sum of electronic and zero-point Energies -746.241418 Eh
Sum of electronic and thermal Energies -746.226474 Eh
Sum of electronic and thermal Enthalpies -746.225530 Eh
Sum of electronic and thermal Free Energies -746.286025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1126 -1.5610 0.0616 1.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4473 -97.0441 -111.7160 -4.3264 0.3656 -0.0572

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