GENERAL INFO

Title: 000019099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13091
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: -763.744853551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9306 2.3473 0.4832 4.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1298 -100.9620 -103.1317 8.9808 4.1923 -7.4852

JOB |

Energies

Energy Value Units
SCF Done: -763.744865138 Eh
Zero-point correction 0.256161 Eh
Thermal correction to Energy 0.270687 Eh
Thermal correction to Enthalpy 0.271631 Eh
Thermal correction to Gibbs Free Energy 0.214888 Eh
Sum of electronic and zero-point Energies -763.488704 Eh
Sum of electronic and thermal Energies -763.474179 Eh
Sum of electronic and thermal Enthalpies -763.473234 Eh
Sum of electronic and thermal Free Energies -763.529977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9135 -2.3823 0.4498 4.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1241 -101.3127 -102.8043 8.9539 -3.7970 7.5214

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