GENERAL INFO

Title: 000029186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 3 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: -898.687728553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3624 -0.0517 1.4618 2.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9335 -114.3614 -111.7055 -7.1864 5.9464 2.1220

JOB |

Energies

Energy Value Units
SCF Done: -898.687624478 Eh
Zero-point correction 0.347733 Eh
Thermal correction to Energy 0.368504 Eh
Thermal correction to Enthalpy 0.369448 Eh
Thermal correction to Gibbs Free Energy 0.294077 Eh
Sum of electronic and zero-point Energies -898.339891 Eh
Sum of electronic and thermal Energies -898.319121 Eh
Sum of electronic and thermal Enthalpies -898.318176 Eh
Sum of electronic and thermal Free Energies -898.393548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0597 1.1387 -1.4770 2.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9238 -123.8789 -112.1147 10.0202 -4.2516 5.2368

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