GENERAL INFO

Title: 000293372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25N3O2
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: -1014.35186843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6499 -4.0892 0.7803 4.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8856 -136.7666 -138.7428 -1.9852 -7.7528 -3.4050

JOB |

Energies

Energy Value Units
SCF Done: -1014.35178333 Eh
Zero-point correction 0.406684 Eh
Thermal correction to Energy 0.427209 Eh
Thermal correction to Enthalpy 0.428153 Eh
Thermal correction to Gibbs Free Energy 0.353967 Eh
Sum of electronic and zero-point Energies -1013.945099 Eh
Sum of electronic and thermal Energies -1013.924574 Eh
Sum of electronic and thermal Enthalpies -1013.923630 Eh
Sum of electronic and thermal Free Energies -1013.997817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0673 -2.7719 -0.3665 4.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3176 -134.1253 -140.5888 10.9750 -1.2718 2.4913

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