GENERAL INFO

Title: 000021823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 O 2
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: -708.622036257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1500 4.3014 0.2375 5.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8199 -95.3236 -92.2698 -14.0505 -6.8572 -2.4169

JOB |

Energies

Energy Value Units
SCF Done: -708.622020075 Eh
Zero-point correction 0.255413 Eh
Thermal correction to Energy 0.267943 Eh
Thermal correction to Enthalpy 0.268887 Eh
Thermal correction to Gibbs Free Energy 0.216748 Eh
Sum of electronic and zero-point Energies -708.366607 Eh
Sum of electronic and thermal Energies -708.354077 Eh
Sum of electronic and thermal Enthalpies -708.353133 Eh
Sum of electronic and thermal Free Energies -708.405272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1779 4.2697 -0.3098 5.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6527 -94.6384 -92.3757 14.0504 -7.0354 2.3613

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