GENERAL INFO

Title: 000112979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -763.747295387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4314 2.1774 0.0045 2.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8314 -92.7188 -108.4412 9.1301 0.0323 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -763.747296958 Eh
Zero-point correction 0.255187 Eh
Thermal correction to Energy 0.269695 Eh
Thermal correction to Enthalpy 0.270640 Eh
Thermal correction to Gibbs Free Energy 0.213245 Eh
Sum of electronic and zero-point Energies -763.492110 Eh
Sum of electronic and thermal Energies -763.477601 Eh
Sum of electronic and thermal Enthalpies -763.476657 Eh
Sum of electronic and thermal Free Energies -763.534052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4417 2.1753 -0.0036 2.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7603 -92.5001 -108.4412 -8.6657 0.0279 0.0007

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