GENERAL INFO

Title: 000273511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO
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: -785.748810034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0305 -0.2934 -1.8443 6.3130

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4820 -101.6382 -107.5142 -8.7588 3.0242 0.4880

JOB |

Energies

Energy Value Units
SCF Done: -785.748806599 Eh
Zero-point correction 0.271438 Eh
Thermal correction to Energy 0.287665 Eh
Thermal correction to Enthalpy 0.288610 Eh
Thermal correction to Gibbs Free Energy 0.223111 Eh
Sum of electronic and zero-point Energies -785.477369 Eh
Sum of electronic and thermal Energies -785.461141 Eh
Sum of electronic and thermal Enthalpies -785.460197 Eh
Sum of electronic and thermal Free Energies -785.525696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9058 -1.6963 -1.4492 6.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8567 -107.6192 -106.8516 -12.4213 0.8163 -1.2557

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