GENERAL INFO

Title: 000118270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 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: -882.616421553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5477 -2.0676 1.5252 2.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6081 -126.7680 -117.1257 10.4192 -11.7390 2.7704

JOB |

Energies

Energy Value Units
SCF Done: -882.616456299 Eh
Zero-point correction 0.360507 Eh
Thermal correction to Energy 0.379214 Eh
Thermal correction to Enthalpy 0.380158 Eh
Thermal correction to Gibbs Free Energy 0.312820 Eh
Sum of electronic and zero-point Energies -882.255949 Eh
Sum of electronic and thermal Energies -882.237243 Eh
Sum of electronic and thermal Enthalpies -882.236298 Eh
Sum of electronic and thermal Free Energies -882.303636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1550 2.2880 1.5572 2.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4819 -130.0877 -117.3243 9.2855 11.4737 -4.9917

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