GENERAL INFO

Title: 000002890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 3
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: -823.051232736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5692 -4.9612 0.9513 5.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9221 -113.0106 -105.2120 -0.0650 -4.7250 3.1522

JOB |

Energies

Energy Value Units
SCF Done: -823.051207928 Eh
Zero-point correction 0.287990 Eh
Thermal correction to Energy 0.303501 Eh
Thermal correction to Enthalpy 0.304445 Eh
Thermal correction to Gibbs Free Energy 0.244489 Eh
Sum of electronic and zero-point Energies -822.763218 Eh
Sum of electronic and thermal Energies -822.747707 Eh
Sum of electronic and thermal Enthalpies -822.746763 Eh
Sum of electronic and thermal Free Energies -822.806719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4528 -4.8060 1.6668 5.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8259 -112.0732 -106.6189 -1.7047 -4.6379 4.7788

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