GENERAL INFO

Title: 000031232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -670.580259337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1107 -1.0428 0.8600 2.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2161 -79.3210 -92.8752 1.1283 8.2665 2.4110

JOB |

Energies

Energy Value Units
SCF Done: -670.580229547 Eh
Zero-point correction 0.243762 Eh
Thermal correction to Energy 0.259235 Eh
Thermal correction to Enthalpy 0.260179 Eh
Thermal correction to Gibbs Free Energy 0.197085 Eh
Sum of electronic and zero-point Energies -670.336467 Eh
Sum of electronic and thermal Energies -670.320995 Eh
Sum of electronic and thermal Enthalpies -670.320051 Eh
Sum of electronic and thermal Free Energies -670.383145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1340 1.0741 0.7590 2.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9616 -80.6287 -90.9628 -0.7105 -8.2967 -4.9841

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