GENERAL INFO

Title: 000281324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O2
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: -917.402831116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5357 -3.4245 -1.1305 5.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1874 -114.3776 -128.5597 -15.7207 -8.0963 -7.1061

JOB |

Energies

Energy Value Units
SCF Done: -917.402874662 Eh
Zero-point correction 0.315719 Eh
Thermal correction to Energy 0.334569 Eh
Thermal correction to Enthalpy 0.335514 Eh
Thermal correction to Gibbs Free Energy 0.268559 Eh
Sum of electronic and zero-point Energies -917.087155 Eh
Sum of electronic and thermal Energies -917.068305 Eh
Sum of electronic and thermal Enthalpies -917.067361 Eh
Sum of electronic and thermal Free Energies -917.134315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7543 -3.2745 0.5102 5.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9259 -114.3704 -125.7236 15.0543 -6.0833 9.0426

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