GENERAL INFO

Title: 000148741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -837.686020770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5686 -1.3954 0.0199 4.7770

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4539 -100.9685 -114.1358 -1.1993 -0.6042 -1.5927

JOB |

Energies

Energy Value Units
SCF Done: -837.686032235 Eh
Zero-point correction 0.236910 Eh
Thermal correction to Energy 0.252111 Eh
Thermal correction to Enthalpy 0.253055 Eh
Thermal correction to Gibbs Free Energy 0.193347 Eh
Sum of electronic and zero-point Energies -837.449123 Eh
Sum of electronic and thermal Energies -837.433921 Eh
Sum of electronic and thermal Enthalpies -837.432977 Eh
Sum of electronic and thermal Free Energies -837.492685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7489 0.5152 0.0369 4.7769

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0793 -98.7569 -114.1504 -3.8365 -1.3141 -1.0691

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