GENERAL INFO

Title: 000159899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96394
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: -708.647409067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1621 -0.3453 2.2959 2.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8270 -86.0963 -97.1066 1.2491 -12.2641 3.9705

JOB |

Energies

Energy Value Units
SCF Done: -708.647414455 Eh
Zero-point correction 0.253287 Eh
Thermal correction to Energy 0.268163 Eh
Thermal correction to Enthalpy 0.269107 Eh
Thermal correction to Gibbs Free Energy 0.210479 Eh
Sum of electronic and zero-point Energies -708.394127 Eh
Sum of electronic and thermal Energies -708.379252 Eh
Sum of electronic and thermal Enthalpies -708.378308 Eh
Sum of electronic and thermal Free Energies -708.436935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4546 0.7657 2.1504 2.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0510 -85.9146 -100.2536 -4.1055 -9.0557 -3.6745

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