GENERAL INFO

Title: 000148931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -760.310046932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3489 4.2242 -0.0253 8.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1999 -82.9808 -101.8679 4.9107 0.0240 0.0225

JOB |

Energies

Energy Value Units
SCF Done: -760.310043681 Eh
Zero-point correction 0.202580 Eh
Thermal correction to Energy 0.216044 Eh
Thermal correction to Enthalpy 0.216989 Eh
Thermal correction to Gibbs Free Energy 0.161452 Eh
Sum of electronic and zero-point Energies -760.107464 Eh
Sum of electronic and thermal Energies -760.093999 Eh
Sum of electronic and thermal Enthalpies -760.093055 Eh
Sum of electronic and thermal Free Energies -760.148592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4683 4.0091 0.0222 8.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7878 -82.9482 -101.8679 -3.9683 0.0352 -0.0303

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