GENERAL INFO

Title: 000039317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26364
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: -975.283685832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2389 1.5119 0.6279 3.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5061 -134.8226 -128.6739 19.2094 -9.7393 -3.0542

JOB |

Energies

Energy Value Units
SCF Done: -975.283667971 Eh
Zero-point correction 0.310461 Eh
Thermal correction to Energy 0.327893 Eh
Thermal correction to Enthalpy 0.328837 Eh
Thermal correction to Gibbs Free Energy 0.265056 Eh
Sum of electronic and zero-point Energies -974.973207 Eh
Sum of electronic and thermal Energies -974.955775 Eh
Sum of electronic and thermal Enthalpies -974.954831 Eh
Sum of electronic and thermal Free Energies -975.018612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2478 -1.4560 -0.7093 3.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5205 -134.1921 -128.6521 -19.9899 9.1446 -3.5293

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