GENERAL INFO

Title: 000039319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26376
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: -902.495676342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7852 2.6138 -0.6241 2.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8526 -108.0629 -128.0546 -5.8302 1.3972 -6.6849

JOB |

Energies

Energy Value Units
SCF Done: -902.495656041 Eh
Zero-point correction 0.346993 Eh
Thermal correction to Energy 0.367134 Eh
Thermal correction to Enthalpy 0.368078 Eh
Thermal correction to Gibbs Free Energy 0.297336 Eh
Sum of electronic and zero-point Energies -902.148663 Eh
Sum of electronic and thermal Energies -902.128522 Eh
Sum of electronic and thermal Enthalpies -902.127578 Eh
Sum of electronic and thermal Free Energies -902.198320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9003 2.6444 0.1858 2.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0033 -106.4244 -129.0567 6.3019 -2.0813 3.6352

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