GENERAL INFO

Title: 000033169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22005
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: -975.267978818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1748 2.2196 -0.1059 2.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7113 -150.5111 -126.0855 1.2477 -4.6671 -1.3383

JOB |

Energies

Energy Value Units
SCF Done: -975.267993238 Eh
Zero-point correction 0.307452 Eh
Thermal correction to Energy 0.327455 Eh
Thermal correction to Enthalpy 0.328399 Eh
Thermal correction to Gibbs Free Energy 0.258878 Eh
Sum of electronic and zero-point Energies -974.960542 Eh
Sum of electronic and thermal Energies -974.940538 Eh
Sum of electronic and thermal Enthalpies -974.939594 Eh
Sum of electronic and thermal Free Energies -975.009115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3514 -2.1075 0.2178 2.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5525 -150.0737 -127.0663 -3.9790 1.9694 3.6434

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