GENERAL INFO

Title: 000043147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -936.086547484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1140 1.5348 0.0035 1.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0945 -115.0931 -125.6852 0.3355 0.0448 0.0544

JOB |

Energies

Energy Value Units
SCF Done: -936.086546451 Eh
Zero-point correction 0.279808 Eh
Thermal correction to Energy 0.296286 Eh
Thermal correction to Enthalpy 0.297230 Eh
Thermal correction to Gibbs Free Energy 0.234350 Eh
Sum of electronic and zero-point Energies -935.806739 Eh
Sum of electronic and thermal Energies -935.790261 Eh
Sum of electronic and thermal Enthalpies -935.789316 Eh
Sum of electronic and thermal Free Energies -935.852197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1173 1.5345 -0.0038 1.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1495 -115.0310 -125.6852 0.0481 0.0466 -0.0567

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