GENERAL INFO

Title: 000191751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -975.237830896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6127 0.0335 -0.0224 1.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5987 -125.0120 -122.3240 -0.0901 -1.9622 -2.8244

JOB |

Energies

Energy Value Units
SCF Done: -975.237818645 Eh
Zero-point correction 0.310135 Eh
Thermal correction to Energy 0.328133 Eh
Thermal correction to Enthalpy 0.329077 Eh
Thermal correction to Gibbs Free Energy 0.264594 Eh
Sum of electronic and zero-point Energies -974.927684 Eh
Sum of electronic and thermal Energies -974.909686 Eh
Sum of electronic and thermal Enthalpies -974.908741 Eh
Sum of electronic and thermal Free Energies -974.973225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6000 0.2070 -0.0120 1.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6211 -124.8966 -122.2985 0.4432 -2.3715 2.6088

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