GENERAL INFO

Title: 000021789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -631.356714471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8252 -2.5418 -0.5651 4.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1642 -79.1644 -78.1553 2.9007 1.3792 -2.1472

JOB |

Energies

Energy Value Units
SCF Done: -631.356722066 Eh
Zero-point correction 0.219644 Eh
Thermal correction to Energy 0.232122 Eh
Thermal correction to Enthalpy 0.233067 Eh
Thermal correction to Gibbs Free Energy 0.180241 Eh
Sum of electronic and zero-point Energies -631.137079 Eh
Sum of electronic and thermal Energies -631.124600 Eh
Sum of electronic and thermal Enthalpies -631.123656 Eh
Sum of electronic and thermal Free Energies -631.176481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8483 2.5527 -0.2917 4.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5467 -79.6940 -77.7599 2.8273 -0.6767 1.9295

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