GENERAL INFO

Title: 000021558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 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: -940.322564022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4826 1.3273 -1.0280 2.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1308 -121.8451 -138.5321 -7.7659 6.9172 0.9890

JOB |

Energies

Energy Value Units
SCF Done: -940.322579618 Eh
Zero-point correction 0.419945 Eh
Thermal correction to Energy 0.443537 Eh
Thermal correction to Enthalpy 0.444482 Eh
Thermal correction to Gibbs Free Energy 0.363823 Eh
Sum of electronic and zero-point Energies -939.902634 Eh
Sum of electronic and thermal Energies -939.879042 Eh
Sum of electronic and thermal Enthalpies -939.878098 Eh
Sum of electronic and thermal Free Energies -939.958757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4324 1.4218 -1.0225 2.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3860 -121.6023 -138.4367 -6.8244 6.5158 1.0419

Report data Creative Commons License
This HTML file Creative Commons License