GENERAL INFO

Title: 000097908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 O 3
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: -1030.56806281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2428 -1.4320 1.0131 3.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8354 -123.3289 -138.1825 -10.2774 7.9766 6.5946

JOB |

Energies

Energy Value Units
SCF Done: -1030.56802214 Eh
Zero-point correction 0.324475 Eh
Thermal correction to Energy 0.345389 Eh
Thermal correction to Enthalpy 0.346333 Eh
Thermal correction to Gibbs Free Energy 0.271636 Eh
Sum of electronic and zero-point Energies -1030.243547 Eh
Sum of electronic and thermal Energies -1030.222633 Eh
Sum of electronic and thermal Enthalpies -1030.221689 Eh
Sum of electronic and thermal Free Energies -1030.296386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2193 1.6104 -0.7982 3.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7628 -124.7443 -136.2355 11.5523 -6.4588 8.2251

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