GENERAL INFO

Title: 000190385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -828.591042670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5361 -0.1200 3.7216 3.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4035 -110.6133 -126.0086 -1.4462 7.1125 -3.6776

JOB |

Energies

Energy Value Units
SCF Done: -828.591120305 Eh
Zero-point correction 0.365037 Eh
Thermal correction to Energy 0.385267 Eh
Thermal correction to Enthalpy 0.386212 Eh
Thermal correction to Gibbs Free Energy 0.315122 Eh
Sum of electronic and zero-point Energies -828.226083 Eh
Sum of electronic and thermal Energies -828.205853 Eh
Sum of electronic and thermal Enthalpies -828.204909 Eh
Sum of electronic and thermal Free Energies -828.275998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6409 -0.8786 3.6008 3.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5877 -109.6840 -126.6378 -2.7224 6.2611 -0.3344

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