GENERAL INFO

Title: 000066860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39088
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: -686.384653957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4542 1.0695 0.0275 10.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6200 -94.5071 -87.0098 -10.0641 11.9958 -2.9425

JOB |

Energies

Energy Value Units
SCF Done: -686.384663864 Eh
Zero-point correction 0.218232 Eh
Thermal correction to Energy 0.232310 Eh
Thermal correction to Enthalpy 0.233254 Eh
Thermal correction to Gibbs Free Energy 0.177155 Eh
Sum of electronic and zero-point Energies -686.166432 Eh
Sum of electronic and thermal Energies -686.152354 Eh
Sum of electronic and thermal Enthalpies -686.151410 Eh
Sum of electronic and thermal Free Energies -686.207509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4408 -1.1910 0.0875 10.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3191 -83.8555 -96.4051 -13.3321 4.2421 1.3583

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