GENERAL INFO

Title: 000160543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 O 2
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: -842.446053932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6854 3.6477 -1.1519 5.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6105 -112.8358 -111.8913 -9.1983 15.3624 4.0667

JOB |

Energies

Energy Value Units
SCF Done: -842.446063916 Eh
Zero-point correction 0.330474 Eh
Thermal correction to Energy 0.346005 Eh
Thermal correction to Enthalpy 0.346949 Eh
Thermal correction to Gibbs Free Energy 0.288513 Eh
Sum of electronic and zero-point Energies -842.115590 Eh
Sum of electronic and thermal Energies -842.100059 Eh
Sum of electronic and thermal Enthalpies -842.099115 Eh
Sum of electronic and thermal Free Energies -842.157551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6798 -3.6421 1.1872 5.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4923 -112.7496 -112.1684 9.6582 -15.6568 4.1367

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