GENERAL INFO

Title: 000236277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O2
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: -881.689887368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.3511 0.0000 0.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1255 -110.6528 -121.3388 -0.0015 0.0135 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -881.689887368 Eh
Zero-point correction 0.350699 Eh
Thermal correction to Energy 0.371563 Eh
Thermal correction to Enthalpy 0.372507 Eh
Thermal correction to Gibbs Free Energy 0.297870 Eh
Sum of electronic and zero-point Energies -881.339189 Eh
Sum of electronic and thermal Energies -881.318324 Eh
Sum of electronic and thermal Enthalpies -881.317380 Eh
Sum of electronic and thermal Free Energies -881.392017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3511 0.0000 0.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1255 -110.7719 -121.3388 -0.0003 0.0007 0.0001

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