GENERAL INFO

Title: 000176435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 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: -746.752498404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0223 -0.0524 -0.0552 2.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5988 -110.1546 -98.5022 2.7873 3.1660 -8.0087

JOB |

Energies

Energy Value Units
SCF Done: -746.752532823 Eh
Zero-point correction 0.261229 Eh
Thermal correction to Energy 0.275141 Eh
Thermal correction to Enthalpy 0.276085 Eh
Thermal correction to Gibbs Free Energy 0.220036 Eh
Sum of electronic and zero-point Energies -746.491304 Eh
Sum of electronic and thermal Energies -746.477392 Eh
Sum of electronic and thermal Enthalpies -746.476448 Eh
Sum of electronic and thermal Free Energies -746.532497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0230 -0.0578 0.0368 2.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0835 -109.0210 -99.5861 -2.5427 3.5475 8.7237

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