GENERAL INFO

Title: 000015723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 1
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: -827.353489866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9486 0.7590 1.5009 1.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2677 -112.3947 -113.6310 3.0724 4.0052 -5.1274

JOB |

Energies

Energy Value Units
SCF Done: -827.353432477 Eh
Zero-point correction 0.345959 Eh
Thermal correction to Energy 0.363414 Eh
Thermal correction to Enthalpy 0.364358 Eh
Thermal correction to Gibbs Free Energy 0.300288 Eh
Sum of electronic and zero-point Energies -827.007474 Eh
Sum of electronic and thermal Energies -826.990019 Eh
Sum of electronic and thermal Enthalpies -826.989075 Eh
Sum of electronic and thermal Free Energies -827.053144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0890 0.5280 -1.5052 1.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2078 -111.1354 -113.6795 -2.2883 4.8540 4.1164

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