GENERAL INFO

Title: 000088768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56254
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: -882.617984309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0069 -0.3372 -0.4097 3.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9204 -113.8435 -126.8372 -9.4738 5.7102 -3.6615

JOB |

Energies

Energy Value Units
SCF Done: -882.618040957 Eh
Zero-point correction 0.361762 Eh
Thermal correction to Energy 0.380758 Eh
Thermal correction to Enthalpy 0.381702 Eh
Thermal correction to Gibbs Free Energy 0.312587 Eh
Sum of electronic and zero-point Energies -882.256279 Eh
Sum of electronic and thermal Energies -882.237283 Eh
Sum of electronic and thermal Enthalpies -882.236339 Eh
Sum of electronic and thermal Free Energies -882.305454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0093 -0.3779 -0.3534 3.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0837 -114.4340 -126.4757 -9.1517 6.1651 -4.2921

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