GENERAL INFO

Title: 000143911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -799.523726398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0889 0.2221 0.7887 9.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8612 -103.4009 -99.3037 2.3581 1.7597 4.5227

JOB |

Energies

Energy Value Units
SCF Done: -799.523706911 Eh
Zero-point correction 0.227088 Eh
Thermal correction to Energy 0.242022 Eh
Thermal correction to Enthalpy 0.242966 Eh
Thermal correction to Gibbs Free Energy 0.182938 Eh
Sum of electronic and zero-point Energies -799.296619 Eh
Sum of electronic and thermal Energies -799.281685 Eh
Sum of electronic and thermal Enthalpies -799.280741 Eh
Sum of electronic and thermal Free Energies -799.340769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0948 0.6489 -0.3812 9.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3973 -96.8913 -105.8709 -3.1185 -0.4712 -2.0614

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