GENERAL INFO

Title: 000052759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 O 1
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: -766.087953894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2877 -2.2456 -2.5913 7.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6912 -95.2280 -113.7695 -11.5178 0.4324 -3.0767

JOB |

Energies

Energy Value Units
SCF Done: -766.087969462 Eh
Zero-point correction 0.294054 Eh
Thermal correction to Energy 0.312623 Eh
Thermal correction to Enthalpy 0.313567 Eh
Thermal correction to Gibbs Free Energy 0.245574 Eh
Sum of electronic and zero-point Energies -765.793915 Eh
Sum of electronic and thermal Energies -765.775346 Eh
Sum of electronic and thermal Enthalpies -765.774402 Eh
Sum of electronic and thermal Free Energies -765.842395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3857 1.9300 -2.6060 7.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3506 -94.0607 -113.9063 -9.7576 0.0502 3.2116

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