GENERAL INFO

Title: 000201172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -954.201483136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1956 -0.9167 -1.1232 2.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8464 -115.6713 -124.4212 -4.6090 0.0192 -1.2305

JOB |

Energies

Energy Value Units
SCF Done: -954.201485988 Eh
Zero-point correction 0.300852 Eh
Thermal correction to Energy 0.317294 Eh
Thermal correction to Enthalpy 0.318239 Eh
Thermal correction to Gibbs Free Energy 0.255790 Eh
Sum of electronic and zero-point Energies -953.900634 Eh
Sum of electronic and thermal Energies -953.884192 Eh
Sum of electronic and thermal Enthalpies -953.883247 Eh
Sum of electronic and thermal Free Energies -953.945696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1463 0.8529 1.2598 2.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8163 -115.8101 -124.5909 4.9306 0.5020 -0.4789

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