GENERAL INFO

Title: 000180534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109452
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: -902.539714863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9473 4.8104 -0.9292 4.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8775 -121.8768 -124.7539 -3.9158 -2.8407 -3.1990

JOB |

Energies

Energy Value Units
SCF Done: -902.539805582 Eh
Zero-point correction 0.346968 Eh
Thermal correction to Energy 0.367768 Eh
Thermal correction to Enthalpy 0.368712 Eh
Thermal correction to Gibbs Free Energy 0.294908 Eh
Sum of electronic and zero-point Energies -902.192837 Eh
Sum of electronic and thermal Energies -902.172037 Eh
Sum of electronic and thermal Enthalpies -902.171093 Eh
Sum of electronic and thermal Free Energies -902.244897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2209 -4.8017 0.5947 4.9901

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4844 -120.5244 -126.8324 -4.1999 3.9365 2.6160

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