GENERAL INFO

Title: 000269032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163940
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: -804.203549813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2077 -4.2506 0.0475 4.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5045 -100.0588 -120.0152 -1.6677 0.2489 -0.3231

JOB |

Energies

Energy Value Units
SCF Done: -804.203542075 Eh
Zero-point correction 0.302415 Eh
Thermal correction to Energy 0.320468 Eh
Thermal correction to Enthalpy 0.321412 Eh
Thermal correction to Gibbs Free Energy 0.254091 Eh
Sum of electronic and zero-point Energies -803.901127 Eh
Sum of electronic and thermal Energies -803.883075 Eh
Sum of electronic and thermal Enthalpies -803.882130 Eh
Sum of electronic and thermal Free Energies -803.949451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2322 4.2496 0.0122 4.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4902 -100.0961 -120.0218 -1.5763 -0.0606 0.0197

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