GENERAL INFO

Title: 000004713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 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: -896.777957369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0158 2.8980 2.0507 5.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7675 -123.7510 -112.9683 -4.4630 -13.8609 -2.9720

JOB |

Energies

Energy Value Units
SCF Done: -896.777925133 Eh
Zero-point correction 0.252265 Eh
Thermal correction to Energy 0.268983 Eh
Thermal correction to Enthalpy 0.269927 Eh
Thermal correction to Gibbs Free Energy 0.207788 Eh
Sum of electronic and zero-point Energies -896.525660 Eh
Sum of electronic and thermal Energies -896.508943 Eh
Sum of electronic and thermal Enthalpies -896.507998 Eh
Sum of electronic and thermal Free Energies -896.570137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0089 -3.2152 -1.5245 5.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9079 -117.8943 -120.3476 -13.3402 -1.8247 -5.5934

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