GENERAL INFO

Title: 000034611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 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: -975.238015257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0512 1.4314 -2.2921 2.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9907 -129.8179 -128.9035 -2.7653 5.1636 -2.0585

JOB |

Energies

Energy Value Units
SCF Done: -975.238001051 Eh
Zero-point correction 0.305972 Eh
Thermal correction to Energy 0.325723 Eh
Thermal correction to Enthalpy 0.326667 Eh
Thermal correction to Gibbs Free Energy 0.256853 Eh
Sum of electronic and zero-point Energies -974.932029 Eh
Sum of electronic and thermal Energies -974.912278 Eh
Sum of electronic and thermal Enthalpies -974.911334 Eh
Sum of electronic and thermal Free Energies -974.981148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5968 -1.9123 1.8148 2.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8860 -127.7525 -130.8798 -5.2281 -2.2122 -1.2264

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