GENERAL INFO

Title: 000048511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -915.462101745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2457 -5.5160 -0.6725 12.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8024 -74.0545 -106.1805 11.1563 -4.4235 -0.2106

JOB |

Energies

Energy Value Units
SCF Done: -915.462079000 Eh
Zero-point correction 0.296372 Eh
Thermal correction to Energy 0.314612 Eh
Thermal correction to Enthalpy 0.315556 Eh
Thermal correction to Gibbs Free Energy 0.248902 Eh
Sum of electronic and zero-point Energies -915.165707 Eh
Sum of electronic and thermal Energies -915.147467 Eh
Sum of electronic and thermal Enthalpies -915.146523 Eh
Sum of electronic and thermal Free Energies -915.213177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9596 5.6110 0.8234 12.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5363 -75.5482 -106.0102 -12.9942 4.4283 -0.5980

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