GENERAL INFO

Title: 000046769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -902.883021858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4698 -4.6758 -0.4955 14.2669

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3423 -100.4561 -119.0085 4.4651 0.5429 3.8111

JOB |

Energies

Energy Value Units
SCF Done: -902.882979926 Eh
Zero-point correction 0.360639 Eh
Thermal correction to Energy 0.380977 Eh
Thermal correction to Enthalpy 0.381921 Eh
Thermal correction to Gibbs Free Energy 0.310141 Eh
Sum of electronic and zero-point Energies -902.522340 Eh
Sum of electronic and thermal Energies -902.502003 Eh
Sum of electronic and thermal Enthalpies -902.501059 Eh
Sum of electronic and thermal Free Energies -902.572839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6157 -4.1509 -0.8213 13.3064

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5911 -100.0472 -119.6852 -1.2442 -2.7749 0.7269

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