GENERAL INFO

Title: 000176938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -784.761815333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7114 -1.4452 -0.7012 3.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7873 -94.4430 -102.3625 -2.3919 -0.4415 5.9801

JOB |

Energies

Energy Value Units
SCF Done: -784.761802510 Eh
Zero-point correction 0.265268 Eh
Thermal correction to Energy 0.280502 Eh
Thermal correction to Enthalpy 0.281446 Eh
Thermal correction to Gibbs Free Energy 0.222740 Eh
Sum of electronic and zero-point Energies -784.496534 Eh
Sum of electronic and thermal Energies -784.481301 Eh
Sum of electronic and thermal Enthalpies -784.480357 Eh
Sum of electronic and thermal Free Energies -784.539062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6682 -1.5458 -0.6506 3.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3520 -94.3636 -102.5720 -2.7463 -0.4851 5.8455

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