GENERAL INFO

Title: 000236155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154163
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: -804.131603893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1553 1.3612 -1.3898 2.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3729 -88.3778 -117.2682 -2.0655 -6.9857 -1.3745

JOB |

Energies

Energy Value Units
SCF Done: -804.131622220 Eh
Zero-point correction 0.303721 Eh
Thermal correction to Energy 0.321466 Eh
Thermal correction to Enthalpy 0.322410 Eh
Thermal correction to Gibbs Free Energy 0.254596 Eh
Sum of electronic and zero-point Energies -803.827901 Eh
Sum of electronic and thermal Energies -803.810156 Eh
Sum of electronic and thermal Enthalpies -803.809212 Eh
Sum of electronic and thermal Free Energies -803.877027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2118 1.3404 -1.3622 2.2629

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1997 -88.6500 -116.4761 -1.9686 -7.4181 -1.7723

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