GENERAL INFO

Title: 000231199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140277
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: -804.121074418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5363 -1.1027 -3.8264 4.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1920 -104.4399 -106.7541 -3.0627 -7.8644 3.2836

JOB |

Energies

Energy Value Units
SCF Done: -804.121008581 Eh
Zero-point correction 0.302318 Eh
Thermal correction to Energy 0.319535 Eh
Thermal correction to Enthalpy 0.320479 Eh
Thermal correction to Gibbs Free Energy 0.255140 Eh
Sum of electronic and zero-point Energies -803.818690 Eh
Sum of electronic and thermal Energies -803.801474 Eh
Sum of electronic and thermal Enthalpies -803.800530 Eh
Sum of electronic and thermal Free Energies -803.865869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8305 0.0699 -3.8559 4.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1284 -106.1927 -106.6149 -0.1003 7.9847 0.5690

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