GENERAL INFO

Title: 000047579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -937.251396782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8516 0.5130 -4.0607 4.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9790 -115.9051 -118.4091 7.9968 -6.1294 -12.8858

JOB |

Energies

Energy Value Units
SCF Done: -937.251350078 Eh
Zero-point correction 0.301688 Eh
Thermal correction to Energy 0.320074 Eh
Thermal correction to Enthalpy 0.321019 Eh
Thermal correction to Gibbs Free Energy 0.251742 Eh
Sum of electronic and zero-point Energies -936.949662 Eh
Sum of electronic and thermal Energies -936.931276 Eh
Sum of electronic and thermal Enthalpies -936.930331 Eh
Sum of electronic and thermal Free Energies -936.999608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9877 -1.8768 -3.6021 4.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9756 -109.7376 -125.7755 9.6979 3.8009 9.5956

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