GENERAL INFO

Title: 000158952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -764.927429279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0598 -4.6963 -0.4270 4.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6299 -94.5957 -111.9104 1.2708 0.3980 -1.5727

JOB |

Energies

Energy Value Units
SCF Done: -764.927437248 Eh
Zero-point correction 0.276180 Eh
Thermal correction to Energy 0.292482 Eh
Thermal correction to Enthalpy 0.293426 Eh
Thermal correction to Gibbs Free Energy 0.230903 Eh
Sum of electronic and zero-point Energies -764.651257 Eh
Sum of electronic and thermal Energies -764.634956 Eh
Sum of electronic and thermal Enthalpies -764.634011 Eh
Sum of electronic and thermal Free Energies -764.696534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0498 4.6901 0.4913 4.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6414 -94.8908 -112.0197 -1.1178 -0.4818 -1.7008

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