GENERAL INFO

Title: 000153348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 2
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: -902.508252147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4199 2.1506 -0.9543 2.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3932 -121.3948 -115.6396 0.5547 -22.3232 -1.2732

JOB |

Energies

Energy Value Units
SCF Done: -902.508234062 Eh
Zero-point correction 0.345080 Eh
Thermal correction to Energy 0.366279 Eh
Thermal correction to Enthalpy 0.367223 Eh
Thermal correction to Gibbs Free Energy 0.294311 Eh
Sum of electronic and zero-point Energies -902.163154 Eh
Sum of electronic and thermal Energies -902.141955 Eh
Sum of electronic and thermal Enthalpies -902.141011 Eh
Sum of electronic and thermal Free Energies -902.213923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4800 2.2177 0.6681 2.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9531 -120.7135 -116.6995 -3.2101 -22.2132 2.4778

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