GENERAL INFO

Title: 000096299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64428
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: -763.765500591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9217 2.3460 -0.0112 3.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5840 -96.5952 -111.7520 21.4704 -0.0548 0.0163

JOB |

Energies

Energy Value Units
SCF Done: -763.765506419 Eh
Zero-point correction 0.254226 Eh
Thermal correction to Energy 0.269115 Eh
Thermal correction to Enthalpy 0.270059 Eh
Thermal correction to Gibbs Free Energy 0.212371 Eh
Sum of electronic and zero-point Energies -763.511280 Eh
Sum of electronic and thermal Energies -763.496392 Eh
Sum of electronic and thermal Enthalpies -763.495448 Eh
Sum of electronic and thermal Free Energies -763.553135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9058 2.3589 0.0110 3.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0104 -96.7287 -111.7520 -21.0138 -0.0645 -0.0088

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