GENERAL INFO

Title: 000156870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1013.32331615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7746 1.8333 -0.8433 2.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4904 -109.1407 -138.0591 0.4850 -3.6554 -0.5046

JOB |

Energies

Energy Value Units
SCF Done: -1013.32335804 Eh
Zero-point correction 0.316199 Eh
Thermal correction to Energy 0.335045 Eh
Thermal correction to Enthalpy 0.335990 Eh
Thermal correction to Gibbs Free Energy 0.270101 Eh
Sum of electronic and zero-point Energies -1013.007159 Eh
Sum of electronic and thermal Energies -1012.988313 Eh
Sum of electronic and thermal Enthalpies -1012.987368 Eh
Sum of electronic and thermal Free Energies -1013.053258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7774 1.8405 0.8240 2.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1735 -109.4502 -138.2577 -0.5764 -1.9367 -0.4238

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