GENERAL INFO

Title: 000086299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -974.094591081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0530 2.5979 1.7019 3.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2951 -124.5188 -131.5162 1.7146 -4.1550 -7.6523

JOB |

Energies

Energy Value Units
SCF Done: -974.094553388 Eh
Zero-point correction 0.285106 Eh
Thermal correction to Energy 0.304144 Eh
Thermal correction to Enthalpy 0.305088 Eh
Thermal correction to Gibbs Free Energy 0.236245 Eh
Sum of electronic and zero-point Energies -973.809447 Eh
Sum of electronic and thermal Energies -973.790409 Eh
Sum of electronic and thermal Enthalpies -973.789465 Eh
Sum of electronic and thermal Free Energies -973.858308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0660 -2.7355 1.4611 3.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0722 -125.8146 -129.9748 1.2373 4.6451 8.1086

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