GENERAL INFO

Title: 000266071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166114
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: -746.471317387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3753 2.5517 0.4732 5.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3623 -99.2388 -117.9390 -10.1867 19.9255 7.4104

JOB |

Energies

Energy Value Units
SCF Done: -746.471311255 Eh
Zero-point correction 0.240892 Eh
Thermal correction to Energy 0.257027 Eh
Thermal correction to Enthalpy 0.257971 Eh
Thermal correction to Gibbs Free Energy 0.192987 Eh
Sum of electronic and zero-point Energies -746.230419 Eh
Sum of electronic and thermal Energies -746.214284 Eh
Sum of electronic and thermal Enthalpies -746.213340 Eh
Sum of electronic and thermal Free Energies -746.278324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2422 -0.8562 2.7224 5.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8228 -113.2812 -98.1153 -21.3247 -9.1029 -3.5308

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