GENERAL INFO

Title: 000016966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 O 1
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: -686.346243561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5878 -1.6417 0.0629 2.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0508 -82.3325 -98.9888 -9.6131 0.7743 -0.7253

JOB |

Energies

Energy Value Units
SCF Done: -686.346246742 Eh
Zero-point correction 0.218162 Eh
Thermal correction to Energy 0.231926 Eh
Thermal correction to Enthalpy 0.232870 Eh
Thermal correction to Gibbs Free Energy 0.176215 Eh
Sum of electronic and zero-point Energies -686.128084 Eh
Sum of electronic and thermal Energies -686.114321 Eh
Sum of electronic and thermal Enthalpies -686.113376 Eh
Sum of electronic and thermal Free Energies -686.170031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5675 -1.6622 0.0156 2.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6594 -82.1641 -99.0243 9.5968 -0.0632 0.0131

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