GENERAL INFO

Title: 000027658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -796.336816859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0946 0.2967 0.0011 4.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0329 -88.8048 -100.3510 -11.4238 0.0012 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -796.336815345 Eh
Zero-point correction 0.174226 Eh
Thermal correction to Energy 0.187423 Eh
Thermal correction to Enthalpy 0.188368 Eh
Thermal correction to Gibbs Free Energy 0.134551 Eh
Sum of electronic and zero-point Energies -796.162590 Eh
Sum of electronic and thermal Energies -796.149392 Eh
Sum of electronic and thermal Enthalpies -796.148448 Eh
Sum of electronic and thermal Free Energies -796.202265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1361 -0.3221 0.0002 4.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0028 -88.7605 -100.3509 -11.4926 -0.0004 -0.0036

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