GENERAL INFO

Title: 000295072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185758
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: -804.203724906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1793 -4.4655 -0.0352 4.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4705 -99.1531 -120.0328 -3.3070 0.1482 -0.0152

JOB |

Energies

Energy Value Units
SCF Done: -804.203702647 Eh
Zero-point correction 0.302905 Eh
Thermal correction to Energy 0.321479 Eh
Thermal correction to Enthalpy 0.322424 Eh
Thermal correction to Gibbs Free Energy 0.254285 Eh
Sum of electronic and zero-point Energies -803.900798 Eh
Sum of electronic and thermal Energies -803.882223 Eh
Sum of electronic and thermal Enthalpies -803.881279 Eh
Sum of electronic and thermal Free Energies -803.949418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2368 4.4629 0.0111 4.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3729 -99.4217 -120.0324 -3.4476 0.0043 0.0012

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