GENERAL INFO

Title: 000105594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 O 2
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: -822.809694436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9027 0.2870 -1.2345 1.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2373 -88.7024 -114.9592 1.4853 1.0329 -2.4386

JOB |

Energies

Energy Value Units
SCF Done: -822.809686091 Eh
Zero-point correction 0.267610 Eh
Thermal correction to Energy 0.284981 Eh
Thermal correction to Enthalpy 0.285926 Eh
Thermal correction to Gibbs Free Energy 0.220278 Eh
Sum of electronic and zero-point Energies -822.542076 Eh
Sum of electronic and thermal Energies -822.524705 Eh
Sum of electronic and thermal Enthalpies -822.523760 Eh
Sum of electronic and thermal Free Energies -822.589408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7721 -0.5991 -1.2110 1.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3275 -89.3589 -115.2936 3.4170 -1.6490 -0.4800

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