GENERAL INFO

Title: 000013293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 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: -747.695604673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2530 -3.6044 -0.3742 3.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4169 -98.2513 -113.7346 -18.9269 -1.6372 1.4090

JOB |

Energies

Energy Value Units
SCF Done: -747.695591373 Eh
Zero-point correction 0.264697 Eh
Thermal correction to Energy 0.281030 Eh
Thermal correction to Enthalpy 0.281975 Eh
Thermal correction to Gibbs Free Energy 0.217566 Eh
Sum of electronic and zero-point Energies -747.430894 Eh
Sum of electronic and thermal Energies -747.414561 Eh
Sum of electronic and thermal Enthalpies -747.413617 Eh
Sum of electronic and thermal Free Energies -747.478025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2283 3.6322 0.0054 3.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0266 -97.7438 -113.8614 -18.6238 -0.0165 -0.0075

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