GENERAL INFO

Title: 000090211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57517
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: -686.417562041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1263 -5.3921 0.1650 5.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1522 -93.5955 -94.2945 -1.8536 -0.0341 -0.4113

JOB |

Energies

Energy Value Units
SCF Done: -686.417549571 Eh
Zero-point correction 0.219514 Eh
Thermal correction to Energy 0.233298 Eh
Thermal correction to Enthalpy 0.234243 Eh
Thermal correction to Gibbs Free Energy 0.177301 Eh
Sum of electronic and zero-point Energies -686.198035 Eh
Sum of electronic and thermal Energies -686.184251 Eh
Sum of electronic and thermal Enthalpies -686.183307 Eh
Sum of electronic and thermal Free Energies -686.240248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2211 5.3901 0.1285 5.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1092 -94.4334 -94.2925 -1.2635 0.2542 0.4861

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