GENERAL INFO

Title: 000295662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O
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: -804.131637199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1640 -1.1271 -0.4303 3.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7048 -97.9984 -119.3675 -2.7913 6.4513 -1.5734

JOB |

Energies

Energy Value Units
SCF Done: -804.131637597 Eh
Zero-point correction 0.306240 Eh
Thermal correction to Energy 0.322316 Eh
Thermal correction to Enthalpy 0.323260 Eh
Thermal correction to Gibbs Free Energy 0.263017 Eh
Sum of electronic and zero-point Energies -803.825398 Eh
Sum of electronic and thermal Energies -803.809322 Eh
Sum of electronic and thermal Enthalpies -803.808377 Eh
Sum of electronic and thermal Free Energies -803.868620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1557 -1.1469 -0.4392 3.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8342 -98.0055 -119.3079 -2.9246 6.5101 -1.5488

Report data Creative Commons License
This HTML file Creative Commons License