GENERAL INFO

Title: 000018823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -798.422116940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8184 -4.9067 -1.6636 9.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6831 -103.5789 -104.1298 -9.4955 -3.8023 4.3033

JOB |

Energies

Energy Value Units
SCF Done: -798.422137173 Eh
Zero-point correction 0.208043 Eh
Thermal correction to Energy 0.222263 Eh
Thermal correction to Enthalpy 0.223207 Eh
Thermal correction to Gibbs Free Energy 0.166607 Eh
Sum of electronic and zero-point Energies -798.214095 Eh
Sum of electronic and thermal Energies -798.199874 Eh
Sum of electronic and thermal Enthalpies -798.198930 Eh
Sum of electronic and thermal Free Energies -798.255530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9718 -4.9127 0.5411 9.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9496 -101.0507 -107.2851 -9.7745 -0.3913 3.0881

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