GENERAL INFO

Title: 000255646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO3
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: -818.314618991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3133 -7.8275 0.0009 7.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9720 -96.4256 -106.8428 -1.0892 -0.0057 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -818.314607662 Eh
Zero-point correction 0.196766 Eh
Thermal correction to Energy 0.210470 Eh
Thermal correction to Enthalpy 0.211414 Eh
Thermal correction to Gibbs Free Energy 0.155844 Eh
Sum of electronic and zero-point Energies -818.117841 Eh
Sum of electronic and thermal Energies -818.104137 Eh
Sum of electronic and thermal Enthalpies -818.103193 Eh
Sum of electronic and thermal Free Energies -818.158763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1484 -7.8322 0.0009 7.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9915 -96.4240 -106.8424 -1.2510 -0.0056 0.0011

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