GENERAL INFO

Title: 000076378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -937.890288556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8369 -1.3192 0.8500 4.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3249 -127.1269 -130.2579 8.5604 -8.4537 -8.6876

JOB |

Energies

Energy Value Units
SCF Done: -937.890251394 Eh
Zero-point correction 0.373745 Eh
Thermal correction to Energy 0.395959 Eh
Thermal correction to Enthalpy 0.396903 Eh
Thermal correction to Gibbs Free Energy 0.320361 Eh
Sum of electronic and zero-point Energies -937.516506 Eh
Sum of electronic and thermal Energies -937.494292 Eh
Sum of electronic and thermal Enthalpies -937.493348 Eh
Sum of electronic and thermal Free Energies -937.569890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8370 -1.5312 0.3527 4.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5901 -120.5028 -136.7803 -11.4677 2.4346 -3.5436

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