GENERAL INFO

Title: 000155557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95975
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: -827.382268636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4482 -3.5536 0.8385 4.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7780 -118.3739 -120.7054 -4.4445 3.6971 -0.5549

JOB |

Energies

Energy Value Units
SCF Done: -827.382284986 Eh
Zero-point correction 0.342463 Eh
Thermal correction to Energy 0.361659 Eh
Thermal correction to Enthalpy 0.362603 Eh
Thermal correction to Gibbs Free Energy 0.294109 Eh
Sum of electronic and zero-point Energies -827.039822 Eh
Sum of electronic and thermal Energies -827.020626 Eh
Sum of electronic and thermal Enthalpies -827.019682 Eh
Sum of electronic and thermal Free Energies -827.088176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4382 3.5958 -0.6714 4.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4857 -118.2113 -120.9615 -6.0232 -0.7809 -0.1226

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